2-carbamimidamidobutanedioic acid

• ChemBase ID: 131530
• Molecular Formular: C5H9N3O4
• Molecular Mass: 175.14266
• Monoisotopic Mass: 175.05930578
• SMILES: C(C(C(=O)O)NC(=N)N)C(=O)O
• Canonical SMILES: NC(=N)NC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)
• InChIKey: VVHOUVWJCQOYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamimidamidobutanedioic acid
• IUPAC Traditional name: guanidinosuccinic acid
• Synonyms: N-Amidino-L-aspartic acid; Guanidinosuccinic acid

Database IDs

• CAS Number: 6133-30-8
• MDL Number: MFCD00055819
• PubChem SID: 24895303; 162225808
• PubChem CID: 97856

CALCULATED PROPERTIES

• Acid pKa: 2.985214
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6472795
• LogD (pH = 7.4): -5.3408628
• Log P: -3.2542644
• Molar Refractivity: 47.2473 cm^3
• Polarizability: 14.294323 Å^3
• Polar Surface Area: 136.5 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
• Storage Temperature: 2-8°C