(2R)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoic acid

• ChemBase ID: 140574
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1cc(ccc1C[C@H](C(=O)O)N)CO
• Canonical SMILES: OCc1ccc(cc1)C[C@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14)/t9-/m1/s1
• InChIKey: OXNUZCWFCJRJSU-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoic acid
• Synonyms: (R)-2-Amino-3-[4-(hydroxymethyl)phenyl]propionic acid; 4-(Hydroxymethyl)-D-phenylalanine; (R)-2-氨基-3-[4-(羟甲基)苯基]丙酸; 4-(羟甲基)-D-苯丙氨酸

Database IDs

• CAS Number: 15720-17-9
• MDL Number: MFCD08702662
• PubChem SID: 24866991; 162234817
• PubChem CID: 1487095

CALCULATED PROPERTIES

• Acid pKa: 2.2308404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9521047
• LogD (pH = 7.4): -1.9555565
• Log P: -1.9520729
• Molar Refractivity: 51.9322 cm^3
• Polarizability: 20.356167 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C10H13NO3