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

• ChemBase ID: 35883
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)C(c1ccc(cc1)C)N
• Canonical SMILES: NC(c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: XPDAKEOBPKFUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-methylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-methylphenyl)propionic acid; 3-Amino-3-(4-methylphenyl)propanoic acid; DL-3-Amino-3-p-tolyl-propionic acid; 3-氨基-3-(4-甲基苯基)丙酸

Database IDs

• CAS Number: 68208-18-4
• MDL Number: MFCD01863249
• PubChem SID: 24880675; 160999190
• PubChem CID: 2733680

CALCULATED PROPERTIES

• Acid pKa: 4.1449685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8906366
• LogD (pH = 7.4): -0.87660664
• Log P: -0.87612003
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.648342 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 °C (dec.)(lit.); 226 - 228 °C; 229 - 231°C
• Hydrophobicity(logP): -1.156

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Linear Formula: H3CC6H4CH(NH2)CH2CO2H

DETAILS

Sigma Aldrich - 573345

Packaging
1, 5 g in glass bottle