Y-27632 HCl hydrate

CAT: 0127-BUP24063-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24063-01Size:1 mg

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CAS Number

331752-47-7

Synonyms

Y27632 hydrochloride hydrate

Purity

≥98%

Smiles

O=C ([C@H]1CC[C@] (CC1) ([H]) [C@H] (N) C) NC2=CC=NC=C2.Cl.O.Cl

Chemical Information

(R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide dihydrochloride monohydrate

CAS Number	331752-47-7
PubChem CID	9797929
IUPAC Name	4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;hydrate;dihydrochloride
Molecular Formula	C14H25Cl2N3O2
Molecular Weight	338.3
Topological Polar Surface Area	69
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	268

SMILES

C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.O.Cl.Cl

InChI

InChI=1S/C14H21N3O.2ClH.H2O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H;1H2/t10-,11?,12?;;;/m1.../s1

InChIKey

BLQHLDXMMWHXIT-UYRCGDKNSA-N

Chemical Structure

2D Structure

CAS: 331752-47-7

CID: 9797929

Formula: C14H25Cl2N3O2

MW: 338.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	337.1323824
Monoisotopic Mass	337.1323824
Topological Polar Surface Area	69 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	268
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

Catalog	Name
BUP17144-01	Y-27632
BISN0135-01	Y-27632 dihydrochloride
BUP17136-01	Y-27632 dihydrochloride
OR1103261-01	Acetoacetyl-CoA sodium salt hydrate (1:x:y)
BUP11727-01	Bosentan (hydrate)
BUP22228	Quercitrin hydrate
BUP21777	Regadenoson hydrate
BUP19441	Rutin hydrate
OR1025054-01	Entecavir hydrate
OR1023536-01	(+) -Catechin Hydrate

Catalog	Name
T69429-01	Y-27632 HCl hydrate
HY-10071A	Y-27632 (hydrochloride hydrate)
HY-W700452	Y-27632-d4 (hydrochloride hydrate)
TRC-Y100502-1MG	Y-27632-d4 Dihydrochloride Hydrate
022926	Y-27632-d4 Dihydrochloride Hydrate (ROCK Inhibitor)
JH149307	Y-27632
MBS808185-01	Y 27632