(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid hydrochloride

• ChemBase ID: 132459
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1ccc(cc1)C[C@H]([C@@H](C(=O)O)O)N.Cl
• Canonical SMILES: N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7;/h1-5,8-9,12H,6,11H2,(H,13,14);1H/t8-,9+;/m1./s1
• InChIKey: OPVMPYQFOLATCK-RJUBDTSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid hydrochloride
• Synonyms: (2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid hydrochloride; (2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoic acid hydrochloride

Database IDs

• CAS Number: 128223-55-2
• MDL Number: MFCD00274394
• PubChem SID: 24891224; 162226736
• PubChem CID: 11694313

CALCULATED PROPERTIES

• Acid pKa: 3.4698188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8185456
• LogD (pH = 7.4): -1.8181704
• Log P: -1.8164518
• Molar Refractivity: 51.0788 cm^3
• Polarizability: 20.362719 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%