3-chloro-1H-indol-7-amine

• ChemBase ID: 803980
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1c(c2cccc(c2[nH]1)N)Cl
• Canonical SMILES: Clc1c[nH]c2c1cccc2N
• InChI: InChI=1S/C8H7ClN2/c9-6-4-11-8-5(6)2-1-3-7(8)10/h1-4,11H,10H2
• InChIKey: SLBNABPPSZSXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indol-7-amine
• IUPAC Traditional name: 3-chloro-1H-indol-7-amine
• Synonyms: 3-CHLORO-1H-INDOL-7-AMINE

Database IDs

• CAS Number: 165669-13-6

CALCULATED PROPERTIES

• Acid pKa: 15.551895
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.790716
• LogD (pH = 7.4): 1.8463682
• Log P: 1.8471265
• Molar Refractivity: 46.6497 cm^3
• Polarizability: 18.55156 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%