N-[2H-1,2,3-benzotriazol-2-yl(phenyl)methyl]aniline; N-[3a,7a-dihydro-1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]aniline

• ChemBase ID: 145179
• Molecular Formular: C38H34N8
• Molecular Mass: 602.73016
• Monoisotopic Mass: 602.29064313
• SMILES: c1ccc(cc1)C(Nc1ccccc1)n1nc2ccccc2n1.c1ccc(cc1)C(Nc1ccccc1)N1C2C=CC=CC2N=N1
• Canonical SMILES: c1ccc(cc1)NC(N1N=NC2C1C=CC=C2)c1ccccc1.c1ccc(cc1)NC(n1nc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C19H18N4.C19H16N4/c1-3-9-15(10-4-1)19(20-16-11-5-2-6-12-16)23-18-14-8-7-13-17(18)21-22-23;1-3-9-15(10-4-1)19(20-16-11-5-2-6-12-16)23-21-17-13-7-8-14-18(17)22-23/h1-14,17-20H;1-14,19-20H
• InChIKey: QWHOMMASBXBEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2H-1,2,3-benzotriazol-2-yl(phenyl)methyl]aniline; N-[3a,7a-dihydro-1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]aniline
• IUPAC Traditional name: N-[1,2,3-benzotriazol-2-yl(phenyl)methyl]aniline; N-[3a,7a-dihydro-1,2,3-benzotriazol-1-yl(phenyl)methyl]aniline
• Synonyms: N,α-Diphenylbenzotriazolemethanamine, mixture of Bt1 and Bt2 isomers; N,α-二苯基苯并三唑甲胺，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 1217802-18-0
• PubChem SID: 162239389; 24871282
• PubChem CID: 71311145

CALCULATED PROPERTIES

• Acid pKa: 12.539523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.811433
• LogD (pH = 7.4): 4.8114305
• Log P: 4.8114333
• Molar Refractivity: 103.2292 cm^3
• Polarizability: 36.00927 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C19H16N4

DETAILS

Sigma Aldrich - 476625

Packaging
1 g in glass bottle
250 mg in glass bottle