6-chloro-N-(furan-2-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 49686
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(cc(nc1)Cl)NCc1occc1
• Canonical SMILES: Clc1ncnc(c1)NCc1ccco1
• InChI: InChI=1S/C9H8ClN3O/c10-8-4-9(13-6-12-8)11-5-7-2-1-3-14-7/h1-4,6H,5H2,(H,11,12,13)
• InChIKey: STRGJGAQEVTISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(furan-2-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(furan-2-ylmethyl)pyrimidin-4-amine
• Synonyms: N-(6-Chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine; 6-Chloro-N-(2-furylmethyl)-4-pyrimidinamine; N-(6-Chloro-4-pyrimidinyl)-N-(2-furylmethyl)amine; 6-Chloro-4-(furfurylamino)pyrimidine

Database IDs

• CAS Number: 99846-86-3
• MDL Number: MFCD11655644
• PubChem SID: 162054449
• PubChem CID: 305494

CALCULATED PROPERTIES

• Acid pKa: 16.793747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7246883
• LogD (pH = 7.4): 1.7258973
• Log P: 1.7259127
• Molar Refractivity: 56.0992 cm^3
• Polarizability: 19.967531 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C

Safety Information

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

Product Information

• Purity: 96%