N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline; methanesulfonic acid

• ChemBase ID: 131747
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: CS(=O)(=O)O.c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1.CS(=O)(=O)O
• InChI: InChI=1S/C17H19N3.CH4O3S/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);1H3,(H,2,3,4)
• InChIKey: PIEHFGHAWYGNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline; methanesulfonic acid
• IUPAC Traditional name: antazoline; methanesulfonic acid
• Synonyms: Antazoline methanesulfonate salt; 2-(N-苄基苯胺基甲基)-2-咪唑啉; 安他唑啉 甲磺酸盐

Database IDs

• CAS Number: 3131-32-6
• EC Number: 221-523-2
• MDL Number: MFCD00069668
• PubChem SID: 162226024
• PubChem CID: 222115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48078474
• LogD (pH = 7.4): 1.1296244
• Log P: 2.8763921
• Molar Refractivity: 82.8875 cm^3
• Polarizability: 31.436258 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NI6650000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - A0275

Biochem/physiol Actions
咪唑啉激动剂；诱导 β 细胞释放胰岛素比依法克生更有效；H1 组胺受体拮抗剂