6H,7H,8H,9H-naphtho[1,2-d][1,3]thiazol-2-amine

• ChemBase ID: 274644
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c2c(sc1N)ccc1c2CCCC1
• Canonical SMILES: Nc1sc2c(n1)c1CCCCc1cc2
• InChI: InChI=1S/C11H12N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h5-6H,1-4H2,(H2,12,13)
• InChIKey: ZNNICKYRKHFDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H-naphtho[1,2-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 6H,7H,8H,9H-naphtho[1,2-d][1,3]thiazol-2-amine
• Synonyms: 6H,7H,8H,9H-naphtho[1,2-d][1,3]thiazol-2-amine

Database IDs

• MDL Number: MFCD04971759
• PubChem SID: 164330554
• PubChem CID: 667740

CALCULATED PROPERTIES

• Acid pKa: 16.93166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2925048
• LogD (pH = 7.4): 3.4191458
• Log P: 3.42105
• Molar Refractivity: 58.7846 cm^3
• Polarizability: 23.229408 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.395

Product Information

• Purity: 95%