pyrimidine-2-carboximidamide hydrochloride

• ChemBase ID: 68561
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: c1(ncccn1)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ncccn1.Cl
• InChI: InChI=1S/C5H6N4.ClH/c6-4(7)5-8-2-1-3-9-5;/h1-3H,(H3,6,7);1H
• InChIKey: LZIYBABLVXXFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carboximidamide hydrochloride
• IUPAC Traditional name: pyrimidine-2-carboximidamide hydrochloride
• Synonyms: 2-Amidinopyrimidine Hydrochloride; 2-Pyrimidinecarboximidamide Monohydrochloride; 2-Pyrimidinecarboximidamide Hydrochloride; 2-Amidinopyrimidine hydrochloride; pyrimidine-2-carboximidamide hydrochloride

Database IDs

• CAS Number: 138588-40-6
• MDL Number: MFCD02677965
• PubChem SID: 162034292
• PubChem CID: 21983731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9545622
• LogD (pH = 7.4): -0.27212358
• Log P: -0.2501793
• Molar Refractivity: 44.0557 cm^3
• Polarizability: 12.255288 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 180-183°C (Sublimation); 184 - 186 °C
• Hydrophobicity(logP): -1.127

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - P997270

Contains up to 5 % Sodium Acetate by weight.