(2R)-2-amino-6-carbamimidamidohexanoic acid hydrochloride

• ChemBase ID: 797219
• Molecular Formular: C7H17ClN4O2
• Molecular Mass: 224.68848
• Monoisotopic Mass: 224.10400348
• SMILES: Cl.C(=O)([C@@H](CCCCNC(=N)N)N)O
• Canonical SMILES: NC(=N)NCCCC[C@H](C(=O)O)N.Cl
• InChI: InChI=1S/C7H16N4O2.ClH/c8-5(6(12)13)3-1-2-4-11-7(9)10;/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);1H/t5-;/m1./s1
• InChIKey: YMKBVNVCKUYUDM-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-6-carbamimidamidohexanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-6-carbamimidamidohexanoic acid hydrochloride
• Synonyms: (R)-2-AMino-6-guanidinohexanoic acid hydrochloride

Database IDs

• CAS Number: 1217456-98-8

CALCULATED PROPERTIES

• Acid pKa: 2.4910362
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.673004
• LogD (pH = 7.4): -4.7045193
• Log P: -2.7223089
• Molar Refractivity: 58.5241 cm^3
• Polarizability: 18.727592 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%