9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

• ChemBase ID: 101933
• Molecular Formular: C12H10ClN3S
• Molecular Mass: 263.7459
• Monoisotopic Mass: 263.02839602
• SMILES: c12c(C(Sc3c1cc(cc3)Cl)C)cnc(n2)N
• Canonical SMILES: Clc1ccc2c(c1)c1nc(N)ncc1C(S2)C
• InChI: InChI=1S/C12H10ClN3S/c1-6-9-5-15-12(14)16-11(9)8-4-7(13)2-3-10(8)17-6/h2-6H,1H3,(H2,14,15,16)
• InChIKey: IRMOVYCOOYNMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• Synonyms: 9-chloro-5-methyl-5H-benzo[5,6]thiino[4,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 254429-65-7
• MDL Number: MFCD00207738
• PubChem SID: 162088267
• PubChem CID: 2739435

CALCULATED PROPERTIES

• Acid pKa: 16.459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1203156
• LogD (pH = 7.4): 3.1251178
• Log P: 3.1251795
• Molar Refractivity: 72.7684 cm^3
• Polarizability: 28.488821 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%