(2S)-2-amino-5-(13C,15N3)carbamimidamido(1,2,3,4,5-13C5)pentanoic acid hydrochloride

• ChemBase ID: 139381
• Molecular Formular: C6H15ClN4O2
• Molecular Mass: 220.59146462
• Monoisotopic Mass: 220.09662202
• SMILES: [13CH2]([13CH2][13C@@H]([13C](=O)O)[15NH2])[13CH2][15NH][13C](=[15NH])[15NH2].Cl
• Canonical SMILES: [15NH2][13C](=[15NH])[15NH][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2].Cl
• InChI: InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChIKey: KWTQSFXGGICVPE-YAUSPDTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(^1^3C,^1^5N₃)carbamimidamido(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-(^1^3C,^1^5N₃)carbamimidamido(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• Synonyms: (S)-(+)-2-Amino-5-[(aminomethyl)amino]pentanoic acid-13C6,15N4 hydrochlordie; 13C and 15N Labeled ARG; 13C and 15N Labeled arginine hydrochloride; SILAC Amino Acid; L-Arginine-13C6,15N4 hydrochloride

Database IDs

• MDL Number: MFCD04118221
• PubChem SID: 162233629
• PubChem CID: 71310244

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

• Melting Point: 226-230 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +22°, c = 12 in 10% HCl
• Mass Shift: M+10

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C; 99 atom % 15N
• Compostion: L-isomer, 97%
• Mol. Weight: mol wt 220.40 by atom % calculation
• Linear Formula: H215N13C(15NH)15NH(13CH2)313CH(15NH2)13CO2H · HCl

DETAILS

Sigma Aldrich - 608033

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.