2-(1-methylcarbamimidamido)acetic acid; dichlorozinc

• ChemBase ID: 109460
• Molecular Formular: C4H9Cl2N3O2Zn
• Molecular Mass: 267.41916
• Monoisotopic Mass: 264.9363239
• SMILES: Cl[Zn]Cl.CN(CC(=O)O)C(=N)N
• Canonical SMILES: OC(=O)CN(C(=N)N)C.Cl[Zn]Cl
• InChI: InChI=1S/C4H9N3O2.2ClH.Zn/c1-7(4(5)6)2-3(8)9;;;/h2H2,1H3,(H3,5,6)(H,8,9);2*1H;/q;;;+2/p-2
• InChIKey: LKIHGZQSSBHRON-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcarbamimidamido)acetic acid; dichlorozinc
• IUPAC Traditional name: creatine; zinc chloride
• Synonyms: CREATINE ZINC CHLORIDE

Database IDs

• CAS Number: 16045-72-0
• PubChem SID: 162089230
• PubChem CID: 25021459

CALCULATED PROPERTIES

• Acid pKa: 3.501029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8677905
• LogD (pH = 7.4): -2.8642461
• Log P: -2.864224
• Molar Refractivity: 42.0127 cm^3
• Polarizability: 11.747328 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211134

MP Biomedicals Rare Chemical collection