NMDA-IN-1 100mg

CAT: 0628-A21419-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A21419-100Size:100 mg

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CAS Number

700878-19-9

Chemical Information

TCN 237 dihydrochloride

CAS Number	700878-19-9
PubChem CID	90488908
IUPAC Name	2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol;dihydrochloride
Molecular Formula	C20H24Cl2FN3O
Molecular Weight	412.3
Topological Polar Surface Area	52.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	429

SMILES

C1CN(CCC1CC2=CC=CC=C2F)CC3=NC4=C(N3)C=C(C=C4)O.Cl.Cl

InChI

InChI=1S/C20H22FN3O.2ClH/c21-17-4-2-1-3-15(17)11-14-7-9-24(10-8-14)13-20-22-18-6-5-16(25)12-19(18)23-20;;/h1-6,12,14,25H,7-11,13H2,(H,22,23);2*1H

InChIKey

JYUWGWCFJMDMND-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 700878-19-9

CID: 90488908

Formula: C20H24Cl2FN3O

MW: 412.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	412.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	411.1280459
Monoisotopic Mass	411.1280459
Topological Polar Surface Area	52.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	429
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	3
Compound Is Canonicalized	Yes

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