2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one hydrochloride

• ChemBase ID: 103999
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: Cl.CN1CC(=O)N=C1N
• Canonical SMILES: O=C1N=C(N(C1)C)N.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
• InChIKey: PJYONPGZTHDDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one hydrochloride
• IUPAC Traditional name: creatinine hydrochloride
• Synonyms: 2-Amino-1-methyl-2-imidazolin-4-one hydrochloride; Creatinine hydrochloride; 2-Amino-1-methyl-2-imidazolin-4-one; CREATININE; CREATININE HCl; 2-氨基-1-甲基-2-咪唑啉-4-酮; 肌酸酐 盐酸盐

Database IDs

• CAS Number: 19230-81-0
• EC Number: 242-898-9
• MDL Number: MFCD00134958
• PubChem SID: 162091548; 24892848
• PubChem CID: 87972

CALCULATED PROPERTIES

• Acid pKa: 5.9661527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• Log P: -1.4594195
• Molar Refractivity: 28.32 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C4H7N3O · HCl

DETAILS

MP Biomedicals - 02153916

Hydrochloride Crystalline

MP Biomedicals - 05215903

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C6257

Packaging
100 g in poly bottle
Application
Reactant for:
• Catalytic hydrogenation of acylguanidines1
• Strong binding of alkylguanidinium ions by molecular tweezers for a selective arginine receptor molecule2
• Investigations of drug distribution in the body after oral administration to rats3