12-chloro-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 232710
• Molecular Formular: C14H16ClN3OS
• Molecular Mass: 309.81434
• Monoisotopic Mass: 309.07026083
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CN1CCOCC1
• Canonical SMILES: Clc1nc(CN2CCOCC2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C14H16ClN3OS/c15-13-12-9-2-1-3-10(9)20-14(12)17-11(16-13)8-18-4-6-19-7-5-18/h1-8H2
• InChIKey: PVCNZGQERYMWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-chloro-2-(morpholin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04624837
• PubChem SID: 164288620
• PubChem CID: 2402633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3402233
• LogD (pH = 7.4): 3.346222
• Log P: 3.346299
• Molar Refractivity: 81.8283 cm^3
• Polarizability: 31.36089 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%