3-amino-3-phenylpropanoic acid

• ChemBase ID: 72221
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)O)C(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
• InChIKey: UJOYFRCOTPUKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenylpropanoic acid
• IUPAC Traditional name: 3-amino-3-phenylpropanoic acid
• Synonyms: 3-Amino-3-phenylpropanoic acid; DL-β-AMINO-β-PHENYLPROPIONIC ACID; β-Aminohydrocinnamic acid; ±-3-Amino-3-phenylpropionic acid; DL-β-Homophenylglycine; DL-3-Amino-3-phenylpropionic acid; DL-β-Phenylalanine; (±)-3-Amino-3-phenylpropionic acid; 3-AMINO-3-PHENYLPROPIONIC ACID; DL-beta-Phe-OH; 3-Amino-3-phenylpropionic acid; 3-Amino-3-phenylpropionic acid; DL-beta-Phenylalanine; β-氨基氢化肉桂酸; (±)-3-氨基-3-苯基丙酸; DL-β-高苯甘氨酸; DL-3-氨基-3-苯基丙酸; DL-β-苯丙氨酸; 3-氨基-3-苯基丙酸

Database IDs

• CAS Number: 3646-50-2; 83649-47-2; 614-19-7
• EC Number: 210-371-2
• MDL Number: MFCD00008064; MFCD01076238
• Beilstein Number: 4669367; 2803286
• PubChem SID: 162037328; 24886224; 24849817
• PubChem CID: 69189

CALCULATED PROPERTIES

• Acid pKa: 4.031287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4006002
• LogD (pH = 7.4): -1.3901439
• Log P: -1.3895189
• Molar Refractivity: 44.9856 cm^3
• Polarizability: 17.884892 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; 220-222 °C; 222 °C (dec.)(lit.); 222°C; ca 220°C dec.
• Hydrophobicity(logP): -1.655

Safety Information

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

Product Information

• Purity: ≥98.0% (NT); 95%; 98%; 99%
• Grade: purum
• Linear Formula: C6H5CH(NH2)CH2CO2H; C6H5CH(NH2)CH2COOH
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05203659

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159492

Packaging
1, 5 g in glass bottle
25 g in poly bottle