(2S)-2-amino-5-[3,3-bis(2H3)methylcarbamimidamido]pentanoic acid dihydrochloride

• ChemBase ID: 136472
• Molecular Formular: C8H20Cl2N4O2
• Molecular Mass: 275.176
• Monoisotopic Mass: 274.09633126
• SMILES: CN(C(=N)NCCC[C@@H](C(=O)O)N)C.Cl.Cl
• Canonical SMILES: OC(=O)[C@H](CCCNC(=N)N(C)C)N.Cl.Cl
• InChI: InChI=1S/C8H18N4O2.2ClH/c1-12(2)8(10)11-5-3-4-6(9)7(13)14;;/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14);2*1H/t6-;;/m0../s1
• InChIKey: SYLNVYJOPZWPJI-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[3,3-bis(^2H₃)methylcarbamimidamido]pentanoic acid dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-[3,3-bis(^2H₃)methylcarbamimidamido]pentanoic acid dihydrochloride
• Synonyms: asym-Dimethyl-d6-arginine; ADMA-d6; NG,NG-Dimethyl-d6-L-arginine dihydrochloride

Database IDs

• MDL Number: MFCD19687025
• PubChem SID: 162230742
• PubChem CID: 49849795

CALCULATED PROPERTIES

• Acid pKa: 2.5396655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.525824
• LogD (pH = 7.4): -4.299206
• Log P: -2.6065567
• Molar Refractivity: 63.9924 cm^3
• Polarizability: 20.554567 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 281.09 by atom % calculation
• Empirical Formula (Hill Notation): C8D6H14Cl2N4O2

DETAILS

Sigma Aldrich - 724041

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.