5-amino-1H-indole-3-carboxamide hydrochloride

• ChemBase ID: 91870
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: [nH]1c2c(cc(cc2)N)c(c1)C(=O)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)c(c[nH]2)C(=O)N.Cl
• InChI: InChI=1S/C9H9N3O.ClH/c10-5-1-2-8-6(3-5)7(4-12-8)9(11)13;/h1-4,12H,10H2,(H2,11,13);1H
• InChIKey: GCGFMKAKROLCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indole-3-carboxamide hydrochloride
• IUPAC Traditional name: 5-amino-1H-indole-3-carboxamide hydrochloride
• Synonyms: 3-(Aminocarbonyl)-1H-indol-5-amine hydrochloride; 5-Amino-1H-indole-3-carboxamide hydrochloride, tech; 3-(aminocarbonyl)-1H-indol-5-amine hydrochloride 0.5 hydrate

Database IDs

• CAS Number: 306936-36-7
• MDL Number: MFCD02259416
• PubChem SID: 162078568
• PubChem CID: 24229789

CALCULATED PROPERTIES

• Acid pKa: 13.243042
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.089810446
• LogD (pH = 7.4): 0.09367209
• Log P: 0.09372215
• Molar Refractivity: 50.9233 cm^3
• Polarizability: 19.50534 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-298°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%