3-aminopentanedioic acid hydrochloride

• ChemBase ID: 157840
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: C(C(CC(=O)O)N)C(=O)O.Cl
• Canonical SMILES: NC(CC(=O)O)CC(=O)O.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c6-3(1-4(7)8)2-5(9)10;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H
• InChIKey: MMFFEGXUHLLGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopentanedioic acid hydrochloride
• IUPAC Traditional name: isoglutamic acid hydrochloride
• Synonyms: 3-Aminoglutaric acid hydrochloride; β-Glutamic acid hydrochloride; 3-氨基戊二酸 盐酸盐; β-谷氨酸 盐酸盐

Database IDs

• CAS Number: 336182-10-6
• MDL Number: MFCD01862859
• Beilstein Number: 6232397
• PubChem SID: 162251976; 24845551
• PubChem CID: 2761512

CALCULATED PROPERTIES

• Acid pKa: 3.181284
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.946866
• LogD (pH = 7.4): -6.580614
• Log P: -3.7394333
• Molar Refractivity: 31.157 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C5H9NO4 · HCl