7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 103911
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: Cn1c(=O)n(C)c2c(n(CCCl)cn2)c1=O
• Canonical SMILES: ClCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
• InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(2-chloroethyl)theophylline
• Synonyms: 1,3-Dimethyl-7-( β-chloroethyl)xanthine; 7-(β-CHLOROETHYL)-THEOPHYLLINE

Database IDs

• CAS Number: 5878-61-5
• EC Number: 227-553-2
• PubChem SID: 162092727
• PubChem CID: 1882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.118844114
• LogD (pH = 7.4): 0.11884425
• Log P: 0.118844256
• Molar Refractivity: 59.1745 cm^3
• Polarizability: 21.600166 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: XH5090000