1-(pyrrolidin-1-ylmethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 149622
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1ccc2c(c1)nnn2CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C11H14N4/c1-2-6-11-10(5-1)12-13-15(11)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
• InChIKey: URXUWDKSGHWDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-ylmethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyrrolidin-1-ylmethyl)-1,2,3-benzotriazole
• Synonyms: (1-Pyrrolidinylmethyl)benzotriazole, mixture of Bt1 and Bt2 isomers; (1-吡咯烷基甲基)苯并三唑，Bt1 和 Bt2 异构体的混合物

Database IDs

• CAS Number: 19213-23-1
• MDL Number: MFCD00449257
• PubChem SID: 24870419; 162243785
• PubChem CID: 29502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.745043
• LogD (pH = 7.4): 1.0274462
• Log P: 1.9595011
• Molar Refractivity: 69.6437 cm^3
• Polarizability: 23.794884 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N4

DETAILS

Sigma Aldrich - 467510

Packaging
1 g in glass bottle
250 mg in glass bottle