1-boc-4-ethynyl-4-hydroxyazepane

CAT: 0926-IGC07613-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-IGC07613-01Size:100 mg

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CAS Number

1408076-13-0

MDL Number

MFCD23106004

Smiles

CC (C) (C) OC (=O) N1CCCC (CC1) (C#C) O

Molecular Formula

C13H21NO3

Molecular Weight

239.32 g/mol

Controlled

Chemical Information

1H-Azepine-1-carboxylic acid, 4-ethynylhexahydro-4-hydroxy-, 1,1-dimethylethyl ester

CAS Number	1408076-13-0
PubChem CID	72207903
IUPAC Name	tert-butyl 4-ethynyl-4-hydroxyazepane-1-carboxylate
Molecular Formula	C13H21NO3
Molecular Weight	239.31
XLogP	1.2
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	336

SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)(C#C)O

InChI

InChI=1S/C13H21NO3/c1-5-13(16)7-6-9-14(10-8-13)11(15)17-12(2,3)4/h1,16H,6-10H2,2-4H3

InChIKey

BAMZOOMIXOXMGB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1408076-13-0

CID: 72207903

Formula: C13H21NO3

MW: 239.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.31
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	239.15214353
Monoisotopic Mass	239.15214353
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	336
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ALA38783	1-Boc-4-ethynyl-4-hydroxypiperidine
NEC38317-01	1-Boc-4-ethynyl-4-methylpiperidine
ELB69435-01	1-Ethynyl-4-fluoronaphthalene
FE142661-01	1-Ethynyl-4-phenoxybenzene
LCA63932-01	1-Ethynyl-4-methoxynaphthalene
PHB26450-01	1-Ethynyl-4-isocyanatobenzene
RMC91882-01	1-Ethynyl-4-methylcyclohexane
ALA38776-01	1-boc-3-ethynyl-3-hydroxypyrrolidine
FE144289-01	4-Ethynyl-1,1'-biphenyl
CYB24566-01	4-Ethynyl-1,1-difluorocyclohexane

Catalog	Name
OR451215-01	1-Boc-4-Hydroxyazepane
sc-258637	1-Benzyl-4-hydroxyazepane
OR451236-01	1-Boc-4-ethynyl-1H-pyrazole
OR1044684-01	Benzyl 4-hydroxyazepane-1-carboxylate
OR78293-01	1- (Tert-butyl) 4-ethyl 5-hydroxyazepane-1,4-dicarboxylate
275532-01	1-Ethynyl-4-pentylbenzene
TRC-E154451-500MG	1-Ethynyl-4-iodobenzene
OR948658	4-Ethynyl-1-methylpiperidine
OR1035536-01	1-Ethynyl-4-methoxynaphthalene
OR1034874	1-Ethynyl-4-isopropoxybenzene