2-amino-1-(2,6-dichlorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 285184
• Molecular Formular: C9H12Cl3NO
• Molecular Mass: 256.55668
• Monoisotopic Mass: 254.99844705
• SMILES: c1(C(C(N)C)O)c(Cl)cccc1Cl.Cl
• Canonical SMILES: OC(c1c(Cl)cccc1Cl)C(N)C.Cl
• InChI: InChI=1S/C9H11Cl2NO.ClH/c1-5(12)9(13)8-6(10)3-2-4-7(8)11;/h2-5,9,13H,12H2,1H3;1H
• InChIKey: CNUADCUEUPMLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,6-dichlorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,6-dichlorophenyl)propan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2,6-dichlorophenyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731210
• PubChem SID: 180670715
• PubChem CID: 56828101

CALCULATED PROPERTIES

• Acid pKa: 13.488793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8590985
• LogD (pH = 7.4): 0.29009926
• Log P: 2.0933437
• Molar Refractivity: 54.5223 cm^3
• Polarizability: 21.76654 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%