methyl 2-[(6-chloropyrimidin-4-yl)amino]acetate

• ChemBase ID: 297169
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: Clc1cc(ncn1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNc1cc(Cl)ncn1
• InChI: InChI=1S/C7H8ClN3O2/c1-13-7(12)3-9-6-2-5(8)10-4-11-6/h2,4H,3H2,1H3,(H,9,10,11)
• InChIKey: OGNLKIOVRIFRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(6-chloropyrimidin-4-yl)amino]acetate
• IUPAC Traditional name: methyl 2-[(6-chloropyrimidin-4-yl)amino]acetate
• Synonyms: Methyl 2-(6-chloro-4-pyrimidinylamino)acetate

Database IDs

• CAS Number: 1086386-57-3
• MDL Number: MFCD11655641
• PubChem SID: 180682700
• PubChem CID: 46741434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56506884
• LogD (pH = 7.4): 0.56507033
• Log P: 0.56507033
• Molar Refractivity: 49.9494 cm^3
• Polarizability: 18.039864 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%