(2R)-2-amino-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 157942
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: COc1ccc(cc1)C[C@H](C(=O)O)N
• Canonical SMILES: COc1ccc(cc1)C[C@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
• InChIKey: GEYBMYRBIABFTA-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-methoxyphenyl)propanoic acid
• Synonyms: O-Methyl-D-tyrosine

Database IDs

• CAS Number: 39878-65-4
• MDL Number: MFCD00190961
• Beilstein Number: 3201704
• PubChem SID: 24885949; 162252078
• PubChem CID: 6950205

CALCULATED PROPERTIES

• Acid pKa: 2.0860968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3425161
• LogD (pH = 7.4): -1.3458074
• Log P: -1.342516
• Molar Refractivity: 51.5795 cm^3
• Polarizability: 20.416908 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +7.0±1°, c = 1% in 5 M HCl

Safety Information

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

Product Information

• Purity: ≥99.0% (NT)
• Empirical Formula (Hill Notation): C10H13NO3