Cerestat

CAT: 0926-MFA16011-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-MFA16011-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

137160-11-3

MDL Number

MFCD00867728

Smiles

CCC1=CC (=CC=C1) N (C) C (=NC2=CC=CC3=CC=CC=C32) N.Cl

Molecular Formula

C20H22ClN3

Molecular Weight

339.9 g/mol

Controlled

Chemical Information

Aptiganel Hydrochloride

See also: Aptiganel (has active moiety).

CAS Number	137160-11-3
PubChem CID	60839
IUPAC Name	1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine;hydrochloride
Molecular Formula	C20H22ClN3
Molecular Weight	339.9
Topological Polar Surface Area	41.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	406

SMILES

CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N.Cl

InChI

InChI=1S/C20H21N3.ClH/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19;/h4-14H,3H2,1-2H3,(H2,21,22);1H

InChIKey

CKAKVKWRMCAYJD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 137160-11-3

CID: 60839

Formula: C20H22ClN3

MW: 339.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	339.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	339.1502254
Monoisotopic Mass	339.1502254
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
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

Catalog	Name
4492/50	Cerestat
217279	CNS-1102 (N- (3-Ethylphenyl) -N-methyl-N'-1-naphthalenylguanidine Hydrochloride, Cerestat, Aptiganel Hydrochloride, NMDA Antagonist V) discontinued