CAS No.66315-16-0,Methyl 3-amino-4-(methylamino)benzenecarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66315-16-0
Name:	Methyl 3-amino-4-(methylamino)benzenecarboxylate
Article Data:	22

Formula:	C₉H₁₂N₂O₂
Molecular Weight:	180.206
Synonyms:	Methyl 3-amino-4-(methylamino)benzenecarboxylate;
Density:	1.209 g/cm³
Melting Point:	103-105 °C
Boiling Point:	346.492 °C at 760 mmHg
Flash Point:	163.353 °C
Hazard Symbols:	Xi
Risk Codes:	43
Safety:	36/37
PSA:	64.35000
LogP:	1.75130

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Specification

The Benzoic acid, 3-amino-4-(methylamino)-, methyl ester has the CAS registry number 66315-16-0. This chemical's molecular formula is C₉H₁₂N₂O₂ and molecular weight is 180.21. What's more, its systematic name is methyl 3-amino-1H-indole-2-carboxylate.

Physical properties of Benzoic acid, 3-amino-4-(methylamino)-, methyl ester are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 100; (8)ACD/KOC (pH 7.4): 123; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.35 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 51.872 cm³; (15)Molar Volume: 149.063 cm³; (16)Polarizability: 20.564×10^-24cm³; (17)Surface Tension: 50.236 dyne/cm; (18)Density: 1.209 g/cm³; (19)Flash Point: 163.353 °C; (20)Enthalpy of Vaporization: 59.067 kJ/mol; (21)Boiling Point: 346.492 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cc(ccc1NC)C(=O)OC
(2)InChI: InChI=1S/C9H12N2O2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5,11H,10H2,1-2H3
(3)InChIKey: UOQRESVEXATCGD-UHFFFAOYSA-N