2-amino-1-(2-chloro-6-fluorophenyl)butan-1-ol hydrochloride

• ChemBase ID: 284967
• Molecular Formular: C10H14Cl2FNO
• Molecular Mass: 254.1286632
• Monoisotopic Mass: 253.04364765
• SMILES: c1(C(C(N)CC)O)c(F)cccc1Cl.Cl
• Canonical SMILES: CCC(C(c1c(F)cccc1Cl)O)N.Cl
• InChI: InChI=1S/C10H13ClFNO.ClH/c1-2-8(13)10(14)9-6(11)4-3-5-7(9)12;/h3-5,8,10,14H,2,13H2,1H3;1H
• InChIKey: HWTLSMWITHLLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-chloro-6-fluorophenyl)butan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-chloro-6-fluorophenyl)butan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2-chloro-6-fluorophenyl)butan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731182
• PubChem SID: 180670498
• PubChem CID: 56828066

CALCULATED PROPERTIES

• Acid pKa: 13.339056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80173004
• LogD (pH = 7.4): 0.3299911
• Log P: 2.1545234
• Molar Refractivity: 54.4579 cm^3
• Polarizability: 21.40529 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%