4-(6-chloropyrimidin-4-yl)morpholine

• ChemBase ID: 48346
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: c1(cc(ncn1)Cl)N1CCOCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C8H10ClN3O/c9-7-5-8(11-6-10-7)12-1-3-13-4-2-12/h5-6H,1-4H2
• InChIKey: CFOBQJWOZVMWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(6-chloropyrimidin-4-yl)morpholine
• Synonyms: 4-(6-Chloro-4-pyrimidinyl)morpholine; 4-Chloro-6-(morpholin-4-yl)pyrimidine; 4-(6-Chloropyrimidin-4-yl)morpholine; 4-(6-Chloro-4-pyrimidinyl)morpholine; 4-(6-氯-4-嘧啶基)吗啉

Database IDs

• CAS Number: 22177-92-0
• MDL Number: MFCD00466219
• PubChem SID: 162053109
• PubChem CID: 796070

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3570937
• LogD (pH = 7.4): 1.3579473
• Log P: 1.3579582
• Molar Refractivity: 52.405 cm^3
• Polarizability: 19.010414 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C; 149-150°C; 150 - 152°C
• Partition Coefficient: 0.45
• Hydrophobicity(logP): 0.631

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; 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%