7-Bromo epinastine

CAT: 0926-SYB05216-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SYB05216-01Size:10 mg

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CAS Number

1217052-16-8

MDL Number

MFCD21363590

Smiles

C1C2C3=CC=CC=C3CC4=C (N2C (=N1) N) C=CC (=C4) Br

Molecular Formula

C16H14BrN3

Molecular Weight

328.21 g/mol

Controlled

Chemical Information

7-Bromo Epinastine

CAS Number	1217052-16-8
PubChem CID	71306711
IUPAC Name	16-bromo-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine
Molecular Formula	C16H14BrN3
Molecular Weight	328.21
XLogP	4.2
Topological Polar Surface Area	41.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	411

SMILES

C1C2C3=CC=CC=C3CC4=C(N2C(=N1)N)C=CC(=C4)Br

InChI

InChI=1S/C16H14BrN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19)

InChIKey

HQFMNGNBQOQKRX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1217052-16-8

CID: 71306711

Formula: C16H14BrN3

MW: 328.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	328.21
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	327.03711
Monoisotopic Mass	327.03711
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	411
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
TRC-B684225-2.5MG	7-Bromo Epinastine
AR-E01483-01	Epinastine EP Impurity B (7-Bromo Epinastine)
AR-E01489-01	7-Bromo Epinastine (Impurity B) HBr
RM-E160933-01	Epinastine Impurity 7
AR-E01594-01	7-Chloro Epinastine Hydrochloride
AR-E10029-01	Epinastine Impurity 7 HCl
T60366-01	Epinastine