4-chloro-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 262424
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: c12c(C(CC1)N)cccc2Cl.Cl
• Canonical SMILES: NC1CCc2c1cccc2Cl.Cl
• InChI: InChI=1S/C9H10ClN.ClH/c10-8-3-1-2-7-6(8)4-5-9(7)11;/h1-3,9H,4-5,11H2;1H
• InChIKey: YYLDPTIPXZCUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08544170
• PubChem SID: 164318334
• PubChem CID: 20323401

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

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%