methyl 4-[(pyrimidin-2-yl)amino]butanoate

• ChemBase ID: 42103
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(ncccn1)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1ncccn1
• InChI: InChI=1S/C9H13N3O2/c1-14-8(13)4-2-5-10-9-11-6-3-7-12-9/h3,6-7H,2,4-5H2,1H3,(H,10,11,12)
• InChIKey: YCFCCSHJEPEXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(pyrimidin-2-yl)amino]butanoate
• IUPAC Traditional name: methyl 4-(pyrimidin-2-ylamino)butanoate
• Synonyms: Methyl 4-(2-pyrimidinylamino)butanoate

Database IDs

• MDL Number: MFCD00794701
• PubChem SID: 162046866
• PubChem CID: 2764269

CALCULATED PROPERTIES

• Acid pKa: 15.883515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34733218
• LogD (pH = 7.4): 0.35080642
• Log P: 0.3508509
• Molar Refractivity: 53.1702 cm^3
• Polarizability: 19.688341 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%