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

• ChemBase ID: 48342
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1(cc(ncn1)Cl)N1CCCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-5-8(11-6-10-7)12-3-1-2-4-12/h5-6H,1-4H2
• InChIKey: DJVYVHPCLCIYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-chloro-6-(pyrrolidin-1-yl)pyrimidine; 4-Chloro-6-(1-pyrrolidinyl)pyrimidine; 1-(6-Chloropyrimidin-4-yl)pyrrolidine; 4-Chloro-6-(pyrrolidin-1-yl)pyrimidine 98%; 4-Chloro-6-(1-pyrrolidinyl)pyrimidine; 4-氯-6-(1-吡咯烷基)嘧啶

Database IDs

• CAS Number: 939986-64-8
• MDL Number: MFCD09475835
• PubChem SID: 162053105
• PubChem CID: 22309524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9812989
• LogD (pH = 7.4): 1.9822441
• Log P: 1.9822562
• Molar Refractivity: 50.8715 cm^3
• Polarizability: 18.27408 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C; 96-98°C
• Partition Coefficient: 1.416
• Hydrophobicity(logP): 1.454

Safety Information

• Storage Warning: Harmful/Irritant; 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%; 95+%; 98%