4-amino-6-chloropyrimidine-5-carbaldehyde

• ChemBase ID: 40669
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(c(ncnc1Cl)N)C=O
• Canonical SMILES: O=Cc1c(N)ncnc1Cl
• InChI: InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)
• InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-6-chloropyrimidine-5-carbaldehyde
• Synonyms: 4-Amino-6-chloro-5-formylpyrimidine; 4-Amino-6-chloro-5-formyl-1,3-diazine; 4-Amino-6-chloropyrimidine-5-carboxaldehyde; 4-Amino-6-chloropyrimidine-5-carboxaldehyde; 4-Amino-6-chloro-5-pyrimidinecarbaldehyde; 4-amino-6-chloropyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 14160-93-1
• EC Number: 238-005-7
• MDL Number: MFCD03789626
• PubChem SID: 162045432
• PubChem CID: 84230

CALCULATED PROPERTIES

• Acid pKa: 18.254446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0016336
• LogD (pH = 7.4): 1.0019867
• Log P: 1.0019913
• Molar Refractivity: 40.1863 cm^3
• Polarizability: 13.655597 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C; >300°C; 159 - 161°C
• Hydrophobicity(logP): 0.759

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%