4-chloro-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 30421
• Molecular Formular: C8H11ClN4O
• Molecular Mass: 214.65214
• Monoisotopic Mass: 214.06213867
• SMILES: n1c(cc(nc1N)Cl)N1CCOCC1
• Canonical SMILES: Clc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C8H11ClN4O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H2,10,11,12)
• InChIKey: CWKCJXZYXLANTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-chloro-6-(4-morpholinyl)pyrimidine; 4-Chloro-6-(4-morpholinyl)-2-pyrimidinamine; 4-Chloro-6-morpholin-4-yl-pyrimidin-2-ylamine; 4-chloro-6-(4-morpholinyl)-2-pyrimidinamine; 2-氨基-4-氯-6-(4-吗啉基)嘧啶

Database IDs

• CAS Number: 339016-18-1
• MDL Number: MFCD00664697
• PubChem SID: 160993728
• PubChem CID: 1484288

CALCULATED PROPERTIES

• Acid pKa: 16.371891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1063629
• LogD (pH = 7.4): 1.206378
• Log P: 1.2078183
• Molar Refractivity: 57.0514 cm^3
• Polarizability: 20.176765 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C

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: 99%