2-amino-4-sulfobutanoic acid

• ChemBase ID: 102518
• Molecular Formular: C4H9NO5S
• Molecular Mass: 183.18296
• Monoisotopic Mass: 183.02014339
• SMILES: NC(CCS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(CCS(=O)(=O)O)N
• InChI: InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
• InChIKey: VBOQYPQEPHKASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-sulfobutanoic acid
• IUPAC Traditional name: 2-amino-4-sulfobutanoic acid
• Synonyms: DL-2-Amino-4-sulfobutyric acid; DL-HOMOCYSTEIC ACID; 2-Amino-4-sulfobutyric acid; DL-Homocysteic acid; DL-2-氨基-4-磺基丁酸; DL-高磺基丙氨酸

Database IDs

• CAS Number: 504-33-6
• EC Number: 207-991-0
• MDL Number: MFCD00007536
• Beilstein Number: 1783391
• PubChem SID: 162090083; 24853141
• PubChem CID: 92117

CALCULATED PROPERTIES

• Acid pKa: -1.2525954
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.370701
• LogD (pH = 7.4): -6.4955688
• Log P: -2.9059112
• Molar Refractivity: 35.3004 cm^3
• Polarizability: 15.071765 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 °C (dec.)(lit.); ca 273°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%
• Linear Formula: HO3SCH2CH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 05212559

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101974

Crystalline

Sigma Aldrich - 219746

Packaging
5 g in glass bottle