N-Desmethyl Azelastine

CAT: 0024-sc-215451Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-215451Size:10 mg

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CAS Number

47491-38-3

Chemical Information

Desmethylazelastine

Desmethylazelastine is a member of phthalazines.

CAS Number	47491-38-3
PubChem CID	162558
IUPAC Name	2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Molecular Formula	C21H22ClN3O
Molecular Weight	367.9
XLogP	3.9
Topological Polar Surface Area	44.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	529

SMILES

C1CC(CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2

InChIKey

WRYCMIFVXDQIKN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 47491-38-3

CID: 162558

Formula: C21H22ClN3O

MW: 367.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.9
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	367.1451400
Monoisotopic Mass	367.1451400
Topological Polar Surface Area	44.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	529
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
CS-O-06068	N-Desmethyl Azelastine
CS-O-06428	N-desmethyl Azelastine-d4
RM-L192024-01	N-Nitroso-Desmethyl-Azelastine
CS-O-40125	N-Nitroso Desmethyl Azelastine
AR-A07848-01	N-Desmethyl Azelastine HCl
AR-A07834-01	N-Nitroso N-Desmethyl Azelastine
HY-143767S-01	N-Desmethyl Azelastine-d4-1
AR-A07845-01	N-Desmethyl Azelastine-d4 HCl
AR-A03135-01	(S) -Azelastine N-Oxide
CS-EO-02626	N-Nitroso Azelastine EP Impurity A