8-methoxy-4H,5H-naphtho[2,1-d][1,3]thiazol-2-amine

• ChemBase ID: 245332
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c12c(nc(s1)N)CCc1c2cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)c1sc(nc1CC2)N
• InChI: InChI=1S/C12H12N2OS/c1-15-8-4-2-7-3-5-10-11(9(7)6-8)16-12(13)14-10/h2,4,6H,3,5H2,1H3,(H2,13,14)
• InChIKey: HNUAWEJJZKFBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4H,5H-naphtho[2,1-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 8-methoxy-4H,5H-naphtho[2,1-d][1,3]thiazol-2-amine
• Synonyms: 8-methoxy-4H,5H-naphtho[2,1-d][1,3]thiazol-2-amine

Database IDs

• MDL Number: MFCD21830958
• PubChem SID: 164301242
• PubChem CID: 71757684

CALCULATED PROPERTIES

• Acid pKa: 17.143991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3601635
• LogD (pH = 7.4): 2.4099796
• Log P: 2.4106557
• Molar Refractivity: 64.68 cm^3
• Polarizability: 25.488708 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%