Nafagrel

CAT: 0013-GTR19211685-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19211685-01Size:25 mg

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Description

Nafagrel

CAS Number

97901-21-8

Smiles

C (O) (=O) C=1C=C2C (CC (CN3C=CN=C3) CC2) =CC1

Molecular Formula

C15H16N2O2

Molecular Weight

256.3

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Nafagrel

structure given in first source

CAS Number	97901-21-8
PubChem CID	65851
IUPAC Name	6-(imidazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Molecular Formula	C15H16N2O2
Molecular Weight	256.30
XLogP	2.1
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	334

SMILES

C1CC2=C(CC1CN3C=CN=C3)C=CC(=C2)C(=O)O

InChI

InChI=1S/C15H16N2O2/c18-15(19)14-4-3-12-7-11(1-2-13(12)8-14)9-17-6-5-16-10-17/h3-6,8,10-11H,1-2,7,9H2,(H,18,19)

InChIKey

VJJHOPPXRPHVCA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 97901-21-8

CID: 65851

Formula: C15H16N2O2

MW: 256.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	256.30
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	256.121177757
Monoisotopic Mass	256.121177757
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	334
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5810764	Nafagrel
HY-106111A	Nafagrel (hydrochloride)
T68198-01	Nafagrel hydrochloride
MBS5813717	Nafagrel hydrochloride hemihydrate