6-chloro-1H-indol-4-amine

• ChemBase ID: 294445
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Nc1cc(Cl)cc2c1cc[nH]2
• Canonical SMILES: Clc1cc(N)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H7ClN2/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H,10H2
• InChIKey: WQESCKJRCSIUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indol-4-amine
• IUPAC Traditional name: 6-chloro-1H-indol-4-amine
• Synonyms: 6-Chloro-1H-indol-4-amine

Database IDs

• CAS Number: 431046-15-0
• MDL Number: MFCD07781455
• PubChem SID: 180679976
• PubChem CID: 17978390

CALCULATED PROPERTIES

• Acid pKa: 17.375574
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.846644
• LogD (pH = 7.4): 1.8471204
• Log P: 1.8471265
• Molar Refractivity: 46.6497 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%