(2S)-2-amino-4-bromobutanoic acid hydrobromide

• ChemBase ID: 125052
• Molecular Formular: C4H9Br2NO2
• Molecular Mass: 262.92776
• Monoisotopic Mass: 260.90000253
• SMILES: Br.BrCC[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CCBr.Br
• InChI: InChI=1S/C4H8BrNO2.BrH/c5-2-1-3(6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H/t3-;/m0./s1
• InChIKey: JDLMXICGDYZOJH-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-bromobutanoic acid hydrobromide
• IUPAC Traditional name: (2S)-2-amino-4-bromobutanoic acid hydrobromide
• Synonyms: (S)-2-Amino-4-bromobutanoic acid hydrobromide; S-2-Amino-4-bromobutyric acid hydrobromide; (S)-(+)-2-Amino-4-bromobutyric acid hydrobromide; S-2-氨基-4-溴丁酸氢溴酸盐; (S)-(+)-2-氨基-4-溴丁酸 氢溴酸盐

Database IDs

• CAS Number: 15159-65-6
• MDL Number: MFCD01631290
• PubChem SID: 162219402; 24871319
• PubChem CID: 2733672

CALCULATED PROPERTIES

• H Donor: 2
• Log P: -2.2882016
• Acid pKa: 1.3648907
• H Acceptors: 3
• LogD (pH = 5.5): -2.2881725
• LogD (pH = 7.4): -2.2913399
• Molar Refractivity: 32.9409 cm^3
• Polarizability: 13.150059 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +16°, c = 1 in methanol

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

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrCH2CH2CH(NH2)CO2H · HBr

DETAILS

Sigma Aldrich - 476986

Packaging
1 g in glass bottle