CAS 1803608-48-1 manufacturers and suppliers on PharmaCompass

Chemistry

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Also known as: 1803608-48-1, 4-(1,2,4-oxadiazol-3-yl)aniline;hydrochloride, At21597, 4-(1,2,4-oxadiazol-3-yl)anilinehydrochloride, En300-219643
Molecular Formula
C8H8ClN3O
Molecular Weight
197.62  g/mol
InChI Key
SHDLKFDHTNZDBJ-UHFFFAOYSA-N

CAS	1803608-48-1
1 2D Structure

CAS	1803608-48-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(1,2,4-oxadiazol-3-yl)aniline;hydrochloride
2.1.2 InChI
InChI=1S/C8H7N3O.ClH/c9-7-3-1-6(2-4-7)8-10-5-12-11-8;/h1-5H,9H2;1H
2.1.3 InChI Key
SHDLKFDHTNZDBJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C2=NOC=N2)N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1803608-48-1

2. 4-(1,2,4-oxadiazol-3-yl)aniline;hydrochloride

3. At21597

4. 4-(1,2,4-oxadiazol-3-yl)anilinehydrochloride

5. En300-219643

2.3 Create Date
2016-05-20
3 Chemical and Physical Properties
Molecular Weight 197.62 g/mol
Molecular Formula C8H8ClN3O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area64.9
Heavy Atom Count13
Formal Charge0
Complexity145
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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