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1252572-01-2 | 1H-Indazole-1-carboxylic acid, 4-formyl-, 1,1-dimethylethyl ester
CAS No: 1252572-01-2 Catalog No: AG000NDU MDL No:
Product Description
Catalog Number:
AG000NDU
Chemical Name:
1H-Indazole-1-carboxylic acid, 4-formyl-, 1,1-dimethylethyl ester
CAS Number:
1252572-01-2
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
InChI:
InChI=1S/C27H25N5O3S/c1-18-8-7-11-21(14-18)32-24(15-19-9-5-4-6-10-19)29-30-27(32)36-17-25-28-26(31-35-25)20-12-13-22(33-2)23(16-20)34-3/h4-14,16H,15,17H2,1-3H3
InChI Key:
OXIUUAPQNJSCOB-UHFFFAOYSA-N
SMILES:
O=Cc1cccc2c1cnn2C(=O)OC(C)(C)C
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.168g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
499.589g/mol
Monoisotopic Mass:
499.168g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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