Tetrabenazine Impurity 29

CAT: 1299-RM-T051829-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T051829-01Size:10 mg

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CAS Number

191847-31-1

Synonyms

Tert-butyl (2- (benzo[d][1,3]dioxol-5-yl) ethyl) carbamate

Molecular Formula

C14H19NO4

Molecular Weight

265.31

Target Alternative Name

Tetrabenazine

Chemical Information

Tetrabenazine Impurity 29

CAS Number	191847-31-1
PubChem CID	85734637
IUPAC Name	tert-butyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate
Molecular Formula	C14H19NO4
Molecular Weight	265.30
XLogP	2.9
Topological Polar Surface Area	56.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	313

SMILES

CC(C)(C)OC(=O)NCCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C14H19NO4/c1-14(2,3)19-13(16)15-7-6-10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)

InChIKey

LNZRICREQUGHKL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 191847-31-1

CID: 85734637

Formula: C14H19NO4

MW: 265.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	265.30
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	265.13140809
Monoisotopic Mass	265.13140809
Topological Polar Surface Area	56.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes