(2R)-2-amino-4-{[(diaminomethylidene)amino]oxy}butanoic acid; sulfuric acid

• ChemBase ID: 91734
• Molecular Formular: C5H14N4O7S
• Molecular Mass: 274.25226
• Monoisotopic Mass: 274.05831981
• SMILES: O=S(=O)(O)O.O=C(O)[C@H](N)CCON=C(N)N
• Canonical SMILES: OS(=O)(=O)O.OC(=O)[C@@H](CCON=C(N)N)N
• InChI: InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m1./s1
• InChIKey: MVIPJKVMOKFIEV-AENDTGMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-{[(diaminomethylidene)amino]oxy}butanoic acid; sulfuric acid
• IUPAC Traditional name: (2R)-2-amino-4-{[(diaminomethylidene)amino]oxy}butanoic acid; sulfuric acid
• Synonyms: L-Canavanine sulphate

Database IDs

• CAS Number: 2219-31-0
• MDL Number: MFCD00012618
• PubChem SID: 162078433
• PubChem CID: 222545

CALCULATED PROPERTIES

• Acid pKa: 2.1032295
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.8905454
• LogD (pH = 7.4): -4.417736
• Log P: -4.253005
• Molar Refractivity: 40.3359 cm^3
• Polarizability: 15.848996 Å^3
• Polar Surface Area: 136.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

DETAILS

Apollo Scientific Ltd - OR7550T

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