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

• ChemBase ID: 15871
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(C(=O)O)C(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: NYTANCDDCQVQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-methoxyphenyl)propanoic acid; 3-Amino-3-(4-methoxyphenyl)propionic acid; 3-氨基-3-(4-甲氧基苯基)丙酸

Database IDs

• CAS Number: 131690-56-7; 5678-45-5
• MDL Number: MFCD00187209
• PubChem SID: 160979178; 24880540
• PubChem CID: 585889

CALCULATED PROPERTIES

• Acid pKa: 3.6570642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5515262
• LogD (pH = 7.4): -1.5478973
• Log P: -1.5471183
• Molar Refractivity: 51.4488 cm^3
• Polarizability: 20.414589 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C; 230 °C (dec.)(lit.); 230°C dec.; 241 - 242 °C
• Hydrophobicity(logP): -1.736

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H13NO3
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 573388

Packaging
1 g in glass bottle