4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 143086
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c1cc2c(cc1c1csc(n1)N)CCCC2
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C13H14N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h5-8H,1-4H2,(H2,14,15)
• InChIKey: XCDNQJNJCJJQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,2,3,4-Tetrahydronaphthalen-6-yl)thiazol-2-amine; 2-Amino-4-(5,6,7,8-tetrahydro-2-naphthyl)thiazole; 4-(1,2,3,4-四氢萘-6-基)噻唑-2-胺; 2-氨基-4-(5,6,7,8-四氢-2-萘基)噻唑

Database IDs

• CAS Number: 87999-04-0
• MDL Number: MFCD01804671
• PubChem SID: 162237309
• PubChem CID: 735091

CALCULATED PROPERTIES

• Acid pKa: 16.706108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9571335
• LogD (pH = 7.4): 3.972493
• Log P: 3.9726925
• Molar Refractivity: 67.6865 cm^3
• Polarizability: 26.675262 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C; 105-110°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H14N2S

DETAILS

Sigma Aldrich - 703311

Packaging
1, 5 g in glass bottle