CAS No.: 478511-16-9 — 7-Chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine ([5'-13C]URIDINE)

1. Primary Information

English name:	7-Chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine
CAS No.:	478511-16-9
Molecular formula:	C₁₄H₁₃ClN₄
Molecular weight:	272.73 g/mol
SMILES:	CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CN3
Structural class:
Other identifiers:	7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine Ro 24-7429 Ro-24-7429

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	-	27120	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 3.1702 -3.3040 -0.8256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -0.9953 0.7935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.3607 -0.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.4241 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 0.4567 0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.6774 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 0.7954 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -1.4605 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 1.6977 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.5478 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.0032 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -1.2564 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -2.8158 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 2.9095 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -2.6029 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -3.3809 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 2.4424 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 3.3806 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 1.4816 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -0.2950 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 1.1297 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -1.4829 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -0.6586 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -3.4515 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 0.6046 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 3.4046 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.4333 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 2.4092 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 4.3027 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 1.0872 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 2.3675 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 1.8430 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 11 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

4.2 InChI

InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)

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)