1-[1-(morpholin-4-yl)propyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 146054
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: CCC(n1c2ccccc2nn1)N1CCOCC1
• Canonical SMILES: CCC(n1nnc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C13H18N4O/c1-2-13(16-7-9-18-10-8-16)17-12-6-4-3-5-11(12)14-15-17/h3-6,13H,2,7-10H2,1H3
• InChIKey: XKTFTRZSEZZRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132553-13-0
• MDL Number: MFCD00799567
• PubChem SID: 24870696; 162240253
• PubChem CID: 4639790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0977645
• LogD (pH = 7.4): 2.141725
• Log P: 2.2016094
• Molar Refractivity: 80.4883 cm^3
• Polarizability: 28.153934 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °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: 90%
• Empirical Formula (Hill Notation): C13H18N4O

DETAILS

Sigma Aldrich - 471089

Packaging
250 mg in glass bottle