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154-68-7 molecular structure
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N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline; phosphoric acid

ChemBase ID: 130727
Molecular Formular: C17H22N3O4P
Molecular Mass: 363.348041
Monoisotopic Mass: 363.13479283
SMILES and InChIs

SMILES:
c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1.OP(=O)(O)O
Canonical SMILES:
c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1.OP(=O)(O)O
InChI:
InChI=1S/C17H19N3.H3O4P/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);(H3,1,2,3,4)
InChIKey:
DUIGUKRYYAGJAF-UHFFFAOYSA-N

Cite this record

CBID:130727 http://www.chembase.cn/molecule-130727.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; phosphoric acid
IUPAC Traditional name
antazoline; phosphoric acid
Synonyms
Antazoline phosphate salt
2-(N-苄基苯胺基甲基)-2-咪唑啉
安他唑啉 磷酸盐
CAS Number
154-68-7
EC Number
205-831-4
MDL Number
MFCD00054317
PubChem SID
24890807
162225005
PubChem CID
158798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3766 external link Add to cart Please log in.
Data Source Data ID
PubChem 158798 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 Product Information Bioassay(PubChem)
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
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A3766 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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