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59-97-2 molecular structure
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2-benzyl-4,5-dihydro-1H-imidazole

ChemBase ID: 676
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
N1C(=NCC1)Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)CC1=NCCN1
InChI:
InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
InChIKey:
JIVZKJJQOZQXQB-UHFFFAOYSA-N

Cite this record

CBID:676 http://www.chembase.cn/molecule-676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-4,5-dihydro-1H-imidazole
IUPAC Traditional name
tolazoline
Brand Name
Artonil
Benzazoline
Benzidazol
Benzolin
Benzylimidazoline
Dilatol Asi
Divascol
Imidalin
Imidaline
Kasimid
Lambril
Olitensol
Peripherine
Phenylmethylimidazoline
Prefaxil
Priscol
Priscoline
Tolazolin
Vasimid
Vasodil
Vasodilatan
Synonyms
Tolazoline
2-BENZYL-4,5-IMIDAZOLINE HYDROCHLORIDE
4,5-dihydro-2-(phenylmethyl)-1h-imidazole
Benzidazol
NSC 35110
Phenylmethylimidazoline
2-Benzyl-2-imidazoline
2-Benzyl-4,5-dihydro-1H-imidazole
Tolazoline
2-Benzylimidazoline
2-苄基-2-咪唑啉
2-苄基-4,5-二氢-1H-咪唑
托拉佐林
2-苯甲基咪唑啉
CAS Number
59-97-2
59-98-3
EC Number
200-447-3
200-448-9
MDL Number
MFCD00005182
PubChem SID
46505641
24857660
160964139
PubChem CID
5504

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -1.20981  LogD (pH = 7.4) -1.0758278 
Log P 1.2036402  Molar Refractivity 49.0693 cm3
Polarizability 18.839672 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.05  LOG S -2.07 
Solubility (Water) 1.36e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
373 mg/L expand Show data source
Melting Point
174°C expand Show data source
66-69 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.5 expand Show data source
RTECS
NJ1925000 expand Show data source
NJ2350000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download 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
R:22 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
S:36/37/39 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, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... HTR1B(3351), HTR1D(3352) expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H12N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201084 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB00797 external link
Item Information
Drug Groups approved
Description A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. [PubChem]
Indication For the treatment of pulmonary artery anomalies
Pharmacology Tolazoline is a pulmonary vasodilator indicated used to decrease pulmonary vascular resistance (PVR) in persistent pulmonary hypertension of the newborn (PPHN).
Affected Organisms
Humans and other mammals
External Links
Wikipedia
Sigma Aldrich - 293490 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of imidazoline-containing drug1
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 293490.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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