(2S)-2-aminobutanedioic acid hydrochloride

• ChemBase ID: 157776
• Molecular Formular: C4H8ClNO4
• Molecular Mass: 169.56362
• Monoisotopic Mass: 169.01418542
• SMILES: C([C@@H](C(=O)O)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C4H7NO4.ClH/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);1H/t2-;/m0./s1
• InChIKey: DWHMPBALQYTJFJ-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutanedioic acid hydrochloride
• IUPAC Traditional name: L-aspartic acid hydrochloride
• Synonyms: L-Aspartic acid hydrochloride solution; L-天冬氨酸 盐酸盐 溶液

Database IDs

• CAS Number: 17585-59-0
• MDL Number: MFCD03791094
• Beilstein Number: 3564963
• PubChem SID: 162251913; 24886686
• PubChem CID: 16218492

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 1789
• German water hazard class: nwg
• Hazard Class: 8
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 1789 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C4H7NO4 · HCl