2-amino-2-phenylbutanoic acid

• ChemBase ID: 153010
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCC(c1ccccc1)(C(=O)O)N
• Canonical SMILES: CCC(c1ccccc1)(C(=O)O)N
• InChI: InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)
• InChIKey: UBXUDSPYIGPGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenylbutanoic acid
• IUPAC Traditional name: 2-amino-2-phenylbutanoic acid
• Synonyms: 2-amino-2-phenylbutanoic acid; 2-Amino-2-phenylbutyric acid; 2-氨基-2-苯基丁酸

Database IDs

• CAS Number: 5438-07-3
• EC Number: 226-616-1
• MDL Number: MFCD00038162
• PubChem SID: 162247151; 24877737
• PubChem CID: 89317

CALCULATED PROPERTIES

• Acid pKa: 2.3530853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5174998
• LogD (pH = 7.4): -0.5243274
• Log P: -0.5175209
• Molar Refractivity: 49.5986 cm^3
• Polarizability: 19.723633 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-280 °C (dec.)(lit.); 285 - 287°C
• Hydrophobicity(logP): -0.8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Scn1a(81574)

Product Information

• Purity: 95%; 96%
• Linear Formula: C6H5C(NH2)(CO2H)C2H5

DETAILS

Sigma Aldrich - 530255

Packaging
5 g in glass bottle