Home Carboxys 4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-5-carboxylic acid

4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-5-carboxylic acid

CAS No.:
33062-47-4
Catalog Number:
AG01BF9L
Molecular Formula:
C7H9N3O2
Molecular Weight:
167.1653
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Product Description
Catalog Number:
AG01BF9L
Chemical Name:
4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole-5-carboxylic acid
CAS Number:
33062-47-4
Molecular Formula:
C7H9N3O2
Molecular Weight:
167.1653
MDL Number:
MFCD20647623
IUPAC Name:
4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxylic acid
InChI:
InChI=1S/C7H9N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h4H,1-3H2,(H,11,12)(H,8,9,10)
InChI Key:
JPYZNEPMEUAIJD-UHFFFAOYSA-N
SMILES:
OC(=O)C1CCc2c(C1)nn[nH]2
Properties
Complexity:
197  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.069g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
167.168g/mol
Monoisotopic Mass:
167.069g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Properties