N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-amine

• ChemBase ID: 153821
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1ccc(c(c1)c1[nH]nnn1)Nc1cccc2c1CCCC2
• Canonical SMILES: C1CCc2c(C1)c(ccc2)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H17N5/c1-2-8-13-12(6-1)7-5-11-15(13)18-16-10-4-3-9-14(16)17-19-21-22-20-17/h3-5,7,9-11,18H,1-2,6,8H2,(H,19,20,21,22)
• InChIKey: YYNRZIFBTOUICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-amine
• Synonyms: (5,6,7,8-Tetrahydro-naphthalen-1-yl)-[2-(1H-tetrazol-5-yl)-phenyl]-amine; BL-1249

Database IDs

• CAS Number: 18200-13-0
• MDL Number: MFCD08276915
• PubChem SID: 24724415; 162247960
• PubChem CID: 16078951

CALCULATED PROPERTIES

• Acid pKa: 4.2282553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0150971
• LogD (pH = 7.4): 2.5457494
• Log P: 4.145986
• Molar Refractivity: 99.3886 cm^3
• Polarizability: 32.88311 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~17.5 mg/mL; H2O: insoluble
• Apperance: pink to brown solid

Safety Information

• Storage Condition: protect from light; under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H17N5

DETAILS

Sigma Aldrich - B2186

Biochem/physiol Actions
Putative activator of potassium TREK-1 channel