4-methyl-1H-indol-5-amine

• ChemBase ID: 795878
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1cc2c(c(ccc2[nH]1)N)C
• Canonical SMILES: Nc1ccc2c(c1C)cc[nH]2
• InChI: InChI=1S/C9H10N2/c1-6-7-4-5-11-9(7)3-2-8(6)10/h2-5,11H,10H2,1H3
• InChIKey: LLUMZCODEQVYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-indol-5-amine
• IUPAC Traditional name: 4-methyl-1H-indol-5-amine
• Synonyms: 4-Methyl-1H-indol-5-aMine

Database IDs

• CAS Number: 196205-06-8

CALCULATED PROPERTIES

• Acid pKa: 17.80466
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.751787
• LogD (pH = 7.4): 1.7564435
• Log P: 1.7565032
• Molar Refractivity: 46.8861 cm^3
• Polarizability: 18.507626 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%