4-(naphthalen-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 12527
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: n1c(c2c3c(ccc2)cccc3)csc1N
• Canonical SMILES: Nc1scc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H2,14,15)
• InChIKey: NBQUWOCIFFHZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(naphthalen-1-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Naphthalen-1-yl-thiazol-2-ylamine; 4-(naphthalen-1-yl)thiazol-2-amine; 4-(1-naphthyl)-1,3-thiazol-2-amine; 4-(1-Naphthyl)-2-thiazolamine; 2-Amino-4-(1-naphthyl)thiazole; 2-氨基-4-(1-萘基)噻唑

Database IDs

• CAS Number: 56503-96-9
• EC Number: 000-000-0
• MDL Number: MFCD00236016
• Beilstein Number: 164858
• PubChem SID: 160975834
• PubChem CID: 151342

CALCULATED PROPERTIES

• Acid pKa: 16.685423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4952893
• LogD (pH = 7.4): 3.5097277
• Log P: 3.509915
• Molar Refractivity: 66.6545 cm^3
• Polarizability: 27.790674 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C
• Partition Coefficient: 3.308

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ1990000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%