4-chloro-6-(piperidin-1-yl)pyrimidine

• ChemBase ID: 48345
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(cc(ncn1)Cl)N1CCCCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2
• InChIKey: MJONHQHUVJXBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(piperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-(1-piperidinyl)pyrimidine; 4-chloro-6-piperidin-1-ylpyrimidine; 4-chloro-6-(piperidin-1-yl)pyrimidine; 4-Chloro-6-(1-piperidinyl)pyrimidine; 4-氯-6-(1-哌啶基)嘧啶

Database IDs

• CAS Number: 1722-14-1
• MDL Number: MFCD00834993
• PubChem SID: 162053108
• PubChem CID: 597870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4258676
• LogD (pH = 7.4): 2.4268126
• Log P: 2.4268248
• Molar Refractivity: 55.4725 cm^3
• Polarizability: 20.106693 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C; 78-79°C
• Partition Coefficient: 1.858
• Hydrophobicity(logP): 2.013

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 98%