4-{1H-naphtho[2,3-d][1,2,3]triazol-1-ylmethyl}benzoic acid

• ChemBase ID: 154434
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1ccc2cc3c(cc2c1)nnn3Cc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1nnc2c1cc1ccccc1c2
• InChI: InChI=1S/C18H13N3O2/c22-18(23)13-7-5-12(6-8-13)11-21-17-10-15-4-2-1-3-14(15)9-16(17)19-20-21/h1-10H,11H2,(H,22,23)
• InChIKey: CPVINIGXGKJNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-naphtho[2,3-d][1,2,3]triazol-1-ylmethyl}benzoic acid
• IUPAC Traditional name: 4-{naphtho[2,3-d][1,2,3]triazol-1-ylmethyl}benzoic acid
• Synonyms: 4-[(1-Naphtho[2,3-d]triazol-1-yl)methyl]benzoic acid

Database IDs

• CAS Number: 202582-08-9
• MDL Number: MFCD05157439
• PubChem SID: 24862470; 162248573
• PubChem CID: 852060

CALCULATED PROPERTIES

• Acid pKa: 4.1145616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3965619
• LogD (pH = 7.4): 0.7067135
• Log P: 3.796491
• Molar Refractivity: 97.5931 cm^3
• Polarizability: 34.98621 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for fluorescence
• Suitability: in accordance for fluorescence
• Empirical Formula (Hill Notation): C18H13N3O2

DETAILS

Sigma Aldrich - 36495

Other Notes
Reference probe for the cell-permeable, non-fluorescent NO probe Ethyl 4-[(3-amino-2-naphthyl)aminomethyl]benzoate hydrochloride (Fluka 16513)1.