CAS
99427-18-6 Purity
96%
99427-18-6 Purity
96%
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1-Phenyl-1-(2-pyridyl)ethanol-d5
CAS
99430-79-2
Catalog Number
ACM99430792
Category
Other Products
Molecular Weight
204.28
Molecular Formula
C13H8D5NO
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Specification
Synonyms
α-Methyl-α-phenyl-2-pyridinemethanol-d5; α-Methyl-α-pyridylbenzyl Alcohol-d5; NSC 28862-d5;
IUPAC Name
1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethanol
Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=CC=N2)O
InChI Key
JZSWVCNVNOZMFN-ATTUOBAHSA-N
Appearance
Orange Oil
Exact Mass
199.10000
H-Bond Acceptor
2
H-Bond Donor
1
What is the IUPAC name of the compound?
The IUPAC name of the compound is 1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethanol.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C13H13NO/c1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12/h2-10,15H,1H3/i2D,3D,4D,7D,8D.
What is the InChIKey of the compound?
The InChIKey of the compound is JZSWVCNVNOZMFN-ATTUOBAHSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CC(C1=CC=CC=C1)(C2=CC=CC=N2)O.
What is the isomeric SMILES of the compound?
The isomeric SMILES of the compound is [2H]C1=C(C(=C(C(=C1[2H])[2H])C(C)(C2=CC=CC=N2)O)[2H])[2H].
What is the molecular weight of the compound?
The molecular weight of the compound is 204.28 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.9.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 2 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 2 rotatable bond counts.
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