CAS
98-45-3 Purity
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98-45-3 Purity
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trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole
CAS
98454-50-3
Catalog Number
ACM98454503
Category
Other Products
Molecular Weight
348.87
Molecular Formula
C18H25ClN4O
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Specification
Synonyms
1-(trans-4-Benzyloxycyclohexyl)-5-(4-chlorobutyl)-1H-tetrazole
IUPAC Name
5-(4-chlorobutyl)-1-(4-phenylmethoxycyclohexyl)tetrazole
Canonical SMILES
C1CC(CCC1N2C(=NN=N2)CCCCCl)OCC3=CC=CC=C3
InChI Key
OMZLTMKDYUJXTQ-UHFFFAOYSA-N
Boiling Point
533.409ºC at 760 mmHg
Melting Point
102-103ºC
Flash Point
276.396ºC
Density
1.257g/cm³
Appearance
White Needles
Exact Mass
348.17200
H-Bond Acceptor
4
H-Bond Donor
0
What is the IUPAC name of the compound with PubChem CID 13205895?
The IUPAC name of the compound is 5-(4-chlorobutyl)-1-(4-phenylmethoxycyclohexyl)tetrazole.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C18H25ClN4O/c19-13-5-4-8-18-20-21-22-23(18)16-9-11-17(12-10-16)24-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2.
What is the InChIKey of the compound?
The InChIKey of the compound is OMZLTMKDYUJXTQ-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C1CC(CCC1N2C(=NN=N2)CCCCCl)OCC3=CC=CC=C3.
What is the molecular weight of the compound?
The molecular weight of the compound is 348.9 g/mol.
How many Hydrogen Bond Donor Count does the compound have?
The compound has 0 Hydrogen Bond Donor Count.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 52.8 Ų.
How many rotatable bond count does the compound have?
The compound has 8 rotatable bond count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.7.
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98459-18-8 Purity
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