CAS No.: 130049-82-0 — 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one (3-(2-氯乙基)-6,7,8,9-四氢-9-羟基-2-甲基-4H-吡啶并[1,2-a]嘧啶-4-酮)

1. Primary Information

English name:	3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CAS No.:	130049-82-0
Molecular formula:	C₁₁H₁₅ClN₂O₂
Molecular weight:	242.70 g/mol
SMILES:	CC1=C(C(=O)N2CCCC(C2=N1)O)CCCl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	≥95%	96	RT	in stock	-
Kehua Intelligence	5g	≥95%	432	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 1 0 0 0 0 0999 V2000 -5.3512 0.5247 -0.5644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -1.8900 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 2.1915 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 0.7806 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 -1.5605 0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 0.3840 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.6373 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -0.7903 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7610 1.9215 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.5292 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 1.0633 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -0.1304 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -1.3478 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 0.1606 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -2.6284 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 0.2131 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.5192 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 0.1816 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 -1.0957 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 1.5032 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 2.4860 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 2.7662 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 2.2208 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 1.1040 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -0.5920 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -1.6205 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -3.3228 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -2.4935 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -3.1070 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -0.7319 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 1.0108 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

4.2 InChI

InChI=1S/C11H15ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h9,15H,2-6H2,1H3

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)

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)