2-(aminomethyl)butanedioic acid hydrochloride

• ChemBase ID: 244318
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: C(C(=O)O)(CC(=O)O)CN.Cl
• Canonical SMILES: NCC(C(=O)O)CC(=O)O.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c6-2-3(5(9)10)1-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H
• InChIKey: HFULDHHANUXCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)butanedioic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)butanedioic acid hydrochloride
• Synonyms: 2-(aminomethyl)butanedioic acid hydrochloride

Database IDs

• MDL Number: MFCD22628504
• PubChem SID: 164300228
• PubChem CID: 71757479

CALCULATED PROPERTIES

• Acid pKa: 3.4188142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.931981
• LogD (pH = 7.4): -5.6142883
• Log P: -3.605718
• Molar Refractivity: 31.5437 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.695

Product Information

• Purity: 95%