6-Aminoindole-3-carboxylic acid supplier

Name
NSC 82380
EINECS
CAS No. 90417-29-1
Density 1.509 g/cm³
Solubility
Melting Point 207-209℃
Formula C₉H₈N₂O₂
Boiling Point 518.7 °C at 760 mmHg
Molecular Weight 176.175
Flash Point 267.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Amino-1H-indole-3-carboxylic acid;6-Aminoindole-3-carboxylic acid;NSC 82380
PSA 79.11000
LogP 2.02950

6-Aminoindole-3-carboxylic acid Specification

With the CAS registry number 90417-29-1, the IUPAC name of 6-Amino-1H-indole-3-carboxylic acid is 6-amino-1H-indole-3-carboxylic acid. In addition, its molecular formula is C₉H₈N₂O₂ and molecular weight is 176.172.

The other characteristics of 6-Amino-1H-indole-3-carboxylic acid can be summarized as: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 2; (6)XLogP3: 1.3; (7)H-Bond Donor: 3; (8)H-Bond Acceptor: 3; (9)Rotatable Bond Count: 1; (10)Tautomer Count: 3; (11)Exact Mass: 176.058578; (12)MonoIsotopic Mass: 176.058578; (13)Topological Polar Surface Area: 79.1; (14)Heavy Atom Count: 13; (15)Complexity: 220; (16)Polar Surface Area: 34.47 Å²; (17)Index of Refraction: 1.795; (18)Molar Refractivity: 49.69 cm³; (19)Molar Volume: 116.6 cm³; (20)Polarizability: 19.7×10^-24cm³; (21)Surface Tension: 89.2 dyne/cm; (22)Density: 1.509 g/cm³; (23)Flash Point: 267.5 °C; (24)Enthalpy of Vaporization: 83.31 kJ/mol; (25)Boiling Point: 518.7 °C at 760 mmHg; (26)Vapour Pressure: 1.38E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c2c1ccc(cc1nc2)N
(2)InChI: InChI=1/C9H8N2O2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,10H2,(H,12,13)
(3)InChIKey: LOPPIPLZGUYXJD-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H8N2O2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,10H2,(H,12,13)
(5)Std. InChIKey: LOPPIPLZGUYXJD-UHFFFAOYSA-N

Product Name

NSC 82380

6-Aminoindole-3-carboxylic acid Specification

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