N-Boc-imidazole

CAT: 0127-OR918828-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR918828-01Size:25 g

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CAS Number

49761-82-2

MDL Number

MFCD00014497

Purity

98%

Smiles

CC(C)(C)OC(=O)n1ccnc1

Chemical Information

tert-butyl 1H-imidazole-1-carboxylate

CAS Number	49761-82-2
PubChem CID	521262
IUPAC Name	tert-butyl imidazole-1-carboxylate
Molecular Formula	C8H12N2O2
Molecular Weight	168.19
XLogP	1
Topological Polar Surface Area	44.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	174

SMILES

CC(C)(C)OC(=O)N1C=CN=C1

InChI

InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3

InChIKey

MTBKGWHHOBJMHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49761-82-2

CID: 521262

Formula: C8H12N2O2

MW: 168.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.19
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.089877630
Monoisotopic Mass	168.089877630
Topological Polar Surface Area	44.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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

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