(2S)-2-amino-5-(15N2)carbamimidamidopentanoic acid hydrochloride

• ChemBase ID: 136260
• Molecular Formular: C6H15ClN4O2
• Molecular Mass: 212.6487178
• Monoisotopic Mass: 212.08242321
• SMILES: C(C[C@@H](C(=O)O)N)CNC(=[15NH])[15NH2].Cl
• Canonical SMILES: [15NH2]C(=[15NH])NCCC[C@@H](C(=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/i8+1,9+1
• InChIKey: KWTQSFXGGICVPE-SXTJCFDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(^1^5N₂)carbamimidamidopentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-(^1^5N₂)carbamimidamidopentanoic acid hydrochloride
• Synonyms: L-Arginine-(guanidineimino-15N2) hydrochloride; L-精氨酸-胍亚胺基-15N2 盐酸盐

Database IDs

• MDL Number: MFCD00144557
• PubChem SID: 24882009; 162230531
• PubChem CID: 16217579

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+2

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 212.62 by atom % calculation
• Linear Formula: H215NC(15NH)NH(CH2)3C(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 660795

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.

Sigma Aldrich - 609080

Packaging
1 g 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.