ML 10302 hydrochloride

CAT: 0127-BUP09881-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09881-01Size:5 mg

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CAS Number

186826-17-5

Purity

=98%

Smiles

COC1=CC(=C(C=C1C(=O)OCCN2CCCCC2)Cl)N.Cl

Chemical Information

ML 10302 Hydrochloride

CAS Number	186826-17-5
PubChem CID	56972230
IUPAC Name	2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate;hydrochloride
Molecular Formula	C15H22Cl2N2O3
Molecular Weight	349.2
Topological Polar Surface Area	64.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	337

SMILES

COC1=CC(=C(C=C1C(=O)OCCN2CCCCC2)Cl)N.Cl

InChI

InChI=1S/C15H21ClN2O3.ClH/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18;/h9-10H,2-8,17H2,1H3;1H

InChIKey

HBLRTSYSGOFQCK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 186826-17-5

CID: 56972230

Formula: C15H22Cl2N2O3

MW: 349.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	348.1007480
Monoisotopic Mass	348.1007480
Topological Polar Surface Area	64.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	337
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	2
Compound Is Canonicalized	Yes

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