(2S)-2-amino-4-(carbamimidamidooxy)butanoic acid sulfuric acid hydrate

• ChemBase ID: 149052
• Molecular Formular: C5H16N4O8S
• Molecular Mass: 292.26754
• Monoisotopic Mass: 292.06888449
• SMILES: C(CONC(=N)N)[C@@H](C(=O)O)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NOCC[C@@H](C(=O)O)N.O
• InChI: InChI=1S/C5H12N4O3.H2O4S.H2O/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);1H2/t3-;;/m0../s1
• InChIKey: BNZYVMUIGJIRTN-QTNFYWBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(carbamimidamidooxy)butanoic acid sulfuric acid hydrate
• IUPAC Traditional name: canavanine sulfuric acid hydrate
• Synonyms: L-(+)-Canavanine sulfate salt monohydrate; L-(+)-刀豆氨酸 硫酸盐 一水合物

Database IDs

• CAS Number: 206996-57-8
• EC Number: 218-728-4
• MDL Number: MFCD00150048
• PubChem SID: 162243221; 24888557
• PubChem CID: 6419943

CALCULATED PROPERTIES

• Acid pKa: 2.103241
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.407742
• LogD (pH = 7.4): -5.1360126
• Log P: -3.7018805
• Molar Refractivity: 61.2436 cm^3
• Polarizability: 15.848996 Å^3
• Polar Surface Area: 134.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +17.3°, c = 2 in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NC(=NH)NHOCH2CH2CH(NH2)CO2H·H2SO4·H2O

DETAILS

Sigma Aldrich - 861839

Packaging
1 g in glass bottle