2-aminopyrimidine-5-carbaldehyde

• ChemBase ID: 11668
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: c1(ncc(cn1)C=O)N
• Canonical SMILES: O=Cc1cnc(nc1)N
• InChI: InChI=1S/C5H5N3O/c6-5-7-1-4(3-9)2-8-5/h1-3H,(H2,6,7,8)
• InChIKey: DPOYRRAYGKTRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-aminopyrimidine-5-carbaldehyde
• Synonyms: 2-Aminopyrimidine-5-carbaldehyde; 2-amino-5-pyrimidinecarbaldehyde; 2-Aminopyrimidine-5-carboxaldehyde; 2-AMINO-5-PYRIMIDINECARBOXYALDEHYDE; 2-氨基嘧啶-5-甲醛

Database IDs

• CAS Number: 120747-84-4
• MDL Number: MFCD03701714
• PubChem SID: 160974975
• PubChem CID: 769097

CALCULATED PROPERTIES

• Acid pKa: 15.77306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38817346
• LogD (pH = 7.4): -0.38790554
• Log P: -0.38790214
• Molar Refractivity: 33.9527 cm^3
• Polarizability: 11.625025 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.342

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%; 98%