Cyclandelate Impurity 3

CAT: 1299-RM-C400003-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C400003-02Size:25 mg

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CAS Number

67859-97-6

Synonyms

3,3,5-trimethylcyclohexyl 2-phenylacetate

Molecular Formula

C17H24O2

Molecular Weight

260.38

Target Alternative Name

Cyclandelate

Product Name Synonym

3,3,5-trimethylcyclohexyl 2-phenylacetate

Chemical Information

Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester

CAS Number	67859-97-6
PubChem CID	106918
IUPAC Name	(3,3,5-trimethylcyclohexyl) 2-phenylacetate
Molecular Formula	C17H24O2
Molecular Weight	260.4
XLogP	4.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	302

SMILES

CC1CC(CC(C1)(C)C)OC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C17H24O2/c1-13-9-15(12-17(2,3)11-13)19-16(18)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3

InChIKey

JJRRLZZVCHJDHV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67859-97-6

CID: 106918

Formula: C17H24O2

MW: 260.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.4
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	260.177630004
Monoisotopic Mass	260.177630004
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-C400005-01	Cyclandelate Impurity 5
RM-C400004-01	Cyclandelate Impurity 4
RM-C400002-01	Cyclandelate Impurity 2
RM-C400001-01	Cyclandelate Impurity 1
RM-G271003-01	Gc376 Impurity 3; Nirmatrelvir Impurity
RM-P183003-01	Procaine Impurity 3; Otilonium Bromide Impurity A
RM-A163021-01	Apremilast Impurity 99; Pomalidomide Impurity 3
RM-N031829-01	Nicorandil Impurity 3; Nicotinamide EP Impurity A
RM-V192108-01	Valsartan Impurity 108; Amlodipine Impurity 3
RM-A030309-01	Acetylcysteine Impurity E; Cysteine Impurity 3

Catalog	Name
C09996-50mg	Cyclandelate
HY-U00147	Nicotinoyl cyclandelate
A16471-100	Cyclandelate 100mg
C987625	Cyclandelate (>85%)
HY-B1170R-01	Cyclandelate (Standard)
A16471-500	Cyclandelate 500mg
A16471-10mM-D	Cyclandelate 10mM * 1mL in DMSO
AR-F01795-01	Flupirtine Impurity A (Impurity I)
AR-C02408-01	Chlorguanide Impurity A (Proguanil Impurity A)