2-amino-1-(2,4-dichlorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 271456
• Molecular Formular: C9H12Cl3NO
• Molecular Mass: 256.55668
• Monoisotopic Mass: 254.99844705
• SMILES: c1(c(cc(cc1)Cl)Cl)C(C(N)C)O.Cl
• Canonical SMILES: CC(C(c1ccc(cc1Cl)Cl)O)N.Cl
• InChI: InChI=1S/C9H11Cl2NO.ClH/c1-5(12)9(13)7-3-2-6(10)4-8(7)11;/h2-5,9,13H,12H2,1H3;1H
• InChIKey: NMJUXMUYRTZMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,4-dichlorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,4-dichlorophenyl)propan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2,4-dichlorophenyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD17977133
• PubChem SID: 164327366
• PubChem CID: 50988107

CALCULATED PROPERTIES

• Acid pKa: 13.655604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.86945385
• LogD (pH = 7.4): 0.23004577
• Log P: 2.0933437
• Molar Refractivity: 54.5223 cm^3
• Polarizability: 21.760096 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%