methyl 2-chloropyrimidine-4-carboxylate

• ChemBase ID: 68579
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(nc(ccn1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccnc(n1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
• InChIKey: GGTNGWOGJHJQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloropyrimidine-4-carboxylate
• Synonyms: Methyl 2-chloropyrimidine-4-carboxylate; 2-Chloro-4-(methoxycarbonyl)pyrimidine

Database IDs

• CAS Number: 149849-94-5,287714-35-6; 149849-94-5
• MDL Number: MFCD11841080
• PubChem SID: 162034310
• PubChem CID: 43811076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.147613
• LogD (pH = 7.4): 1.147613
• Log P: 1.147613
• Molar Refractivity: 39.8742 cm^3
• Polarizability: 15.106719 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98.5°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%