Bromhexine Impurity 14

CAT: 1596-AR-B07856-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B07856-06Size:250 Units

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CAS Number

606-00-8

Molecular Formula

C8H7Br2NO2

Molecular Weight

308.96

API Name

Bromhexine

Chemical Information

Benzoic acid, 2-amino-3,5-dibromo-, methyl ester

CAS Number	606-00-8
PubChem CID	69069
IUPAC Name	methyl 2-amino-3,5-dibromobenzoate
Molecular Formula	C8H7Br2NO2
Molecular Weight	308.95
XLogP	3
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	201

SMILES

COC(=O)C1=C(C(=CC(=C1)Br)Br)N

InChI

InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

InChIKey

NGXVMFCGYYHEGC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 606-00-8

CID: 69069

Formula: C8H7Br2NO2

MW: 308.95

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	308.95
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	308.88230
Monoisotopic Mass	306.88435
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	201
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	1
Compound Is Canonicalized	Yes