4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 40668
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: c1(c(c(ncn1)Cl)C=O)N1CCOCC1
• Canonical SMILES: O=Cc1c(ncnc1Cl)N1CCOCC1
• InChI: InChI=1S/C9H10ClN3O2/c10-8-7(5-14)9(12-6-11-8)13-1-3-15-4-2-13/h5-6H,1-4H2
• InChIKey: YGFLPSPKKFXHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-(morpholin-4-yl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Chloro-6-(morpholin-4-yl)pyrimidine-5-carboxaldehyde; 4-Chloro-6-morpholino-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 54503-94-5
• MDL Number: MFCD04124789
• PubChem SID: 162045431
• PubChem CID: 3406180

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0703115
• LogD (pH = 7.4): 1.0704588
• Log P: 1.0704606
• Molar Refractivity: 58.989 cm^3
• Polarizability: 20.97607 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%