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3131-32-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:131747 http://www.chembase.cn/molecule-131747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3131-32-6
EC Number
221-523-2
MDL Number
MFCD00069668
PubChem SID
162226024
PubChem CID
222115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A0275 external link Add to cart Please log in.
Data Source Data ID
PubChem 222115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.48078474  LogD (pH = 7.4) 1.1296244 
Log P 2.8763921  Molar Refractivity 82.8875 cm3
Polarizability 31.436258 Å3 Polar Surface Area 27.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0275 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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