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

• ChemBase ID: 22541
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: c1cccc2c1CCc1c2nc(s1)N
• Canonical SMILES: Nc1nc2c(s1)CCc1c2cccc1
• InChI: InChI=1S/C11H10N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-4H,5-6H2,(H2,12,13)
• InChIKey: RKFXIXZWTWCVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
• Synonyms: 2-Amino-8,9-dihydronaphtho[1,2-d]thiazole; 4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amine; 4,5-Dihydronaphtho[1,2-a]thiazol-2-ylamine; 4,5-Dihydro-naphtho[1,2-d]thiazol-2-ylamine

Database IDs

• CAS Number: 34176-49-3
• MDL Number: MFCD02232183
• PubChem SID: 160985848
• PubChem CID: 700289

CALCULATED PROPERTIES

• Acid pKa: 17.550327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1748974
• LogD (pH = 7.4): 3.2154508
• Log P: 3.2159946
• Molar Refractivity: 58.4226 cm^3
• Polarizability: 22.982681 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Partition Coefficient: 3.202
• Hydrophobicity(logP): 2.781

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%