(1S)-4-chloro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 281833
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c([C@H](CC1)N)cccc2Cl
• Canonical SMILES: N[C@H]1CCc2c1cccc2Cl
• InChI: InChI=1S/C9H10ClN/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,9H,4-5,11H2/t9-/m0/s1
• InChIKey: AAXBDGLLOGVNDN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4-chloro-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: (1S)-4-chloro-2,3-dihydro-1H-inden-1-amine
• Synonyms: (1S)-4-chloro-2,3-dihydro-1H-inden-1-amine

Database IDs

• MDL Number: MFCD07373934
• PubChem SID: 180667364
• PubChem CID: 40787179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7530065
• LogD (pH = 7.4): 0.071589544
• Log P: 2.2472832
• Molar Refractivity: 46.917 cm^3
• Polarizability: 18.428396 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%