3-{[(4-fluorophenyl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 259462
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: C(=O)(CCNCc1ccc(F)cc1)O.Cl
• Canonical SMILES: OC(=O)CCNCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c11-9-3-1-8(2-4-9)7-12-6-5-10(13)14;/h1-4,12H,5-7H2,(H,13,14);1H
• InChIKey: WRTVCAYUENDLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-{[(4-fluorophenyl)methyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858059
• PubChem SID: 164315372
• PubChem CID: 42916899

CALCULATED PROPERTIES

• Acid pKa: 3.3230565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0843226
• LogD (pH = 7.4): -1.0848914
• Log P: -1.0827711
• Molar Refractivity: 50.3064 cm^3
• Polarizability: 19.427029 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.787

Product Information

• Purity: 95%