4,6-dichloro-1-(methylamino)-2,3-dihydro-1H-inden-2-ol hydrochloride

• ChemBase ID: 256490
• Molecular Formular: C10H12Cl3NO
• Molecular Mass: 268.56738
• Monoisotopic Mass: 266.99844705
• SMILES: c12c(CC(C1NC)O)c(cc(c2)Cl)Cl.Cl
• Canonical SMILES: CNC1C(O)Cc2c1cc(Cl)cc2Cl.Cl
• InChI: InChI=1S/C10H11Cl2NO.ClH/c1-13-10-7-2-5(11)3-8(12)6(7)4-9(10)14;/h2-3,9-10,13-14H,4H2,1H3;1H
• InChIKey: RRJKXQXHUFIUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1-(methylamino)-2,3-dihydro-1H-inden-2-ol hydrochloride
• IUPAC Traditional name: 4,6-dichloro-1-(methylamino)-2,3-dihydro-1H-inden-2-ol hydrochloride
• Synonyms: 4,6-dichloro-1-(methylamino)indan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD10686904
• PubChem SID: 164312400
• PubChem CID: 43810643

CALCULATED PROPERTIES

• Acid pKa: 14.282194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.78922504
• LogD (pH = 7.4): 0.736785
• Log P: 2.2090046
• Molar Refractivity: 57.8579 cm^3
• Polarizability: 22.795277 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%