2-amino-4-(1H-indol-4-yl)benzoic acid

• ChemBase ID: 78102
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: Nc1cc(ccc1C(=O)O)c1c2c(ccc1)[nH]cc2
• Canonical SMILES: OC(=O)c1ccc(cc1N)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H12N2O2/c16-13-8-9(4-5-12(13)15(18)19)10-2-1-3-14-11(10)6-7-17-14/h1-8,17H,16H2,(H,18,19)
• InChIKey: UWHWXHSMADOJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1H-indol-4-yl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(1H-indol-4-yl)benzoic acid
• Synonyms: 4-(3-Amino-4-carboxyphenyl)-1H-indole; 2-Amino-4-(1H-indol-4-yl)benzoic acid

Database IDs

• CAS Number: 948006-00-6
• PubChem SID: 162042924
• PubChem CID: 46741362

CALCULATED PROPERTIES

• Acid pKa: 4.841954
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3265557
• LogD (pH = 7.4): 0.5690406
• Log P: 3.19789
• Molar Refractivity: 74.2373 cm^3
• Polarizability: 30.000963 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive/Store under Argon