(2S)-2-amino-5-carbamimidamido(2-3H)pentanoic acid

• ChemBase ID: 132191
• Molecular Formular: C6H14N4O2
• Molecular Mass: 174.20096
• Monoisotopic Mass: 174.11167571
• SMILES: C(CCNC(=N)N)[C@@H](C(=O)O)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
• InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamido(2-^3H)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamido(2-^3H)pentanoic acid
• Synonyms: L-Arginine-2,3-3H

Database IDs

• CAS Number: 3641-46-1
• PubChem SID: 24890801; 162226468
• PubChem CID: 71308530

CALCULATED PROPERTIES

• Acid pKa: 2.4118378
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.0672293
• LogD (pH = 7.4): -4.8457246
• Log P: -3.1559374
• Molar Refractivity: 53.9231 cm^3
• Polarizability: 16.904032 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 30-60 Ci/mmol

DETAILS

Sigma Aldrich - A3680

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol.