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

• ChemBase ID: 142069
• Molecular Formular: C6H15ClN4O2
• Molecular Mass: 216.61782903
• Monoisotopic Mass: 216.10848245
• SMILES: [13CH2]([13CH2][13C@@H]([13C](=O)O)N)[13CH2]N[13C](=N)N.Cl
• Canonical SMILES: N[13C](=N)N[13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)N.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
• InChIKey: KWTQSFXGGICVPE-BJPSCUOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(^1^3C)carbamimidamido(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-(^1^3C)carbamimidamido(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• Synonyms: (S)-(+)-2-Amino-5-[(aminomethyl)amino]pentanoic acid-13C6 hydrochloride; 13C Labeled arginine; SILAC Amino Acid; L-Arginine-13C6 hydrochloride; L-精氨酸-13C6 盐酸盐

Database IDs

• MDL Number: MFCD00144558
• PubChem SID: 162236300; 24883267
• PubChem CID: 16217798

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+6

Safety Information

• German water hazard class: 1

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 216.51 by atom % calculation
• Linear Formula: H2N13C(NH)NH13CH2(13CH2)213CH(NH2)13CO2H · HCl

DETAILS

Sigma Aldrich - 643440

Packaging
100 mg in glass bottle
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.