CAS No.: 1701405-00-6 — (S)-4-Isopropyl-2-(isoquinolin-1-yl)-4,5-dihydrooxazole ((S)-4-异丙基-2-(异喹啉-1-基)-4,5-二氢恶唑)

1. Primary Information

English name:	(S)-4-Isopropyl-2-(isoquinolin-1-yl)-4,5-dihydrooxazole
CAS No.:	1701405-00-6
Molecular formula:	C₁₅H₁₆N₂O
Molecular weight:	240.30 g/mol
SMILES:	CC(C)C1COC(=N1)C2=NC=CC3=CC=CC=C32
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	97%	160	2-8℃	in stock	-
Kehua Intelligence	100mg	97%	216	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 36 0 1 0 0 0 0 0999 V2000 -1.3280 -1.5275 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -0.0559 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -2.1638 0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -0.3880 0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7533 0.8673 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -1.0710 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 1.5321 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 0.5548 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -0.7885 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -0.9027 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.1976 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -0.0283 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.4935 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -1.3268 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.0543 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -2.3423 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 2.5572 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 2.3381 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 -1.0952 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 1.5920 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -1.9199 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.3980 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.8545 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 2.4303 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 1.8400 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 -0.1955 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 0.1813 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 1.4570 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.7080 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.5482 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 0.9065 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -3.3619 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 3.5566 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 3.1674 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S)-2-isoquinolin-1-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole

4.2 InChI

InChI=1S/C15H16N2O/c1-10(2)13-9-18-15(17-13)14-12-6-4-3-5-11(12)7-8-16-14/h3-8,10,13H,9H2,1-2H3/t13-/m1/s1

4.3 InChIKey

OMIXBHKYBIDFKX-CYBMUJFWSA-N

4.4 Canonical SMILES

CC(C)C1COC(=N1)C2=NC=CC3=CC=CC=C32

4.5 Isomeric SMILES

CC(C)[C@H]1COC(=N1)C2=NC=CC3=CC=CC=C32

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)