(6-chloro-1H-inden-3-yl)methanamine

• ChemBase ID: 799586
• Molecular Formular: C10H10ClN
• Molecular Mass: 179.6461
• Monoisotopic Mass: 179.05017701
• SMILES: C(N)C1=CCc2cc(ccc12)Cl
• Canonical SMILES: NCC1=CCc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H10ClN/c11-9-3-4-10-7(5-9)1-2-8(10)6-12/h2-5H,1,6,12H2
• InChIKey: URNRUVCKKSTVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-1H-inden-3-yl)methanamine
• IUPAC Traditional name: (5-chloro-3H-inden-1-yl)methanamine
• Synonyms: (6-chloro-1H-inden-3-yl)methanamine

CALCULATED PROPERTIES

• Acid pKa: 18.392666
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7242937
• LogD (pH = 7.4): 0.46946052
• Log P: 2.217496
• Molar Refractivity: 52.5748 cm^3
• Polarizability: 20.184278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%