2-(4-chloropyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 288891
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: Clc1nc(CCN)ncc1
• Canonical SMILES: NCCc1nccc(n1)Cl
• InChI: InChI=1S/C6H8ClN3/c7-5-2-4-9-6(10-5)1-3-8/h2,4H,1,3,8H2
• InChIKey: MTNPKOWARBLPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloropyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloropyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-Chloropyrimidin-2-yl)ethanamine; 2-(4-CHLOROPYRIMIDIN-2-YL)ETHAN-1-AMINE

Database IDs

• CAS Number: 86575-65-7
• MDL Number: MFCD11046855
• PubChem SID: 180674422
• PubChem CID: 55263189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4354177
• LogD (pH = 7.4): -1.2704972
• Log P: 0.6935978
• Molar Refractivity: 41.2719 cm^3
• Polarizability: 15.627316 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%