1-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3-benzotriazole; 2-[morpholin-4-yl(phenyl)methyl]-2H-1,2,3-benzotriazole

• ChemBase ID: 148418
• Molecular Formular: C34H36N8O2
• Molecular Mass: 588.70204
• Monoisotopic Mass: 588.29612243
• SMILES: c1ccc(cc1)C(n1c2ccccc2nn1)N1CCOCC1.c1ccc(cc1)C(n1nc2ccccc2n1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)C(n1nnc2c1cccc2)c1ccccc1.O1CCN(CC1)C(n1nc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/2C17H18N4O/c1-2-6-14(7-3-1)17(20-10-12-22-13-11-20)21-16-9-5-4-8-15(16)18-19-21;1-2-6-14(7-3-1)17(20-10-12-22-13-11-20)21-18-15-8-4-5-9-16(15)19-21/h2*1-9,17H,10-13H2
• InChIKey: ZDSQIJXIZGRRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3-benzotriazole; 2-[morpholin-4-yl(phenyl)methyl]-2H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[morpholin-4-yl(phenyl)methyl]-1,2,3-benzotriazole; 2-[morpholin-4-yl(phenyl)methyl]-1,2,3-benzotriazole
• Synonyms: (4-Morpholinylphenylmethyl)benzotriazole, mixture of Bt1 and Bt2 isomers; (4-吗啉基苯甲基)苯并三唑，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 461641-45-2
• MDL Number: MFCD02114810
• PubChem SID: 24870578; 162242594
• PubChem CID: 44889889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.639084
• LogD (pH = 7.4): 3.2576063
• Log P: 3.2754536
• Molar Refractivity: 95.7179 cm^3
• Polarizability: 34.078217 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-106 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H18N4O

DETAILS

Sigma Aldrich - 469262

Packaging
250 mg in glass bottle