Cilobradine hydrochloride

CAT: 0607-C8656-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-C8656-5Size:5 mg

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Description

An HCN channel blocker

CAS Number

186097-54-1

Product Name Alternative

(S) -3- ((1- (3,4-dimethoxyphenethyl) piperidin-3-yl) methyl) -7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one hydrochloride

Synonyms

DK-AH 269

Purity

0.9684

Solubility

≥50.4 mg/mL in DMSO; ≥10.2 mg/mL in EtOH with ultrasonic; ≥41.9 mg/mL in H2O

Smiles

COC1=C (OC) C=C (CCN (C[C@H]2CCCN (CCC3=CC=C (OC) C (OC) =C3) C2) C (C4) =O) C4=C1.Cl

Molecular Formula

C28H38N2O5·HCl

Molecular Weight

519.08

Storage Conditions

Store at -20°C

Chemical Information

Cilobradine (hydrochloride)

CAS Number	186097-54-1
PubChem CID	16078969
IUPAC Name	3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
Molecular Formula	C28H39ClN2O5
Molecular Weight	519.1
Topological Polar Surface Area	60.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	36
Formal Charge	0
Complexity	663

SMILES

COC1=C(C=C(C=C1)CCN2CCC[C@@H](C2)CN3CCC4=CC(=C(C=C4CC3=O)OC)OC)OC.Cl

InChI

InChI=1S/C28H38N2O5.ClH/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31;/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3;1H/t21-;/m0./s1

InChIKey

MTAKUIYCCYKGJJ-BOXHHOBZSA-N

Chemical Structure

2D Structure

CAS: 186097-54-1

CID: 16078969

Formula: C28H39ClN2O5

MW: 519.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	519.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	518.2547500
Monoisotopic Mass	518.2547500
Topological Polar Surface Area	60.5 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	663
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	2
Compound Is Canonicalized	Yes

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Cilobradine hydrochloride

Chemical Information

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