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Compound 152628-03-0

CAT: 0931-TPL0089-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-TPL0089-01Size:1 g
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CAS Number
152628-03-0
Purity
0.9975
Bioactivity
Compound 152628-03-0, with CAS No. 152628-03-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 152628-03-0 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CCCc1nc2c(C)cc(cc2[nH]1)C(O)=O
Molecular Formula
C12H14N2O2
Molecular Weight
218.256
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid
CAS Number152628-03-0
PubChem CID10262831
IUPAC Name7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
Molecular FormulaC12H14N2O2
Molecular Weight218.25
XLogP2.6
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity270
SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)O
InChI
InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
XWAJTVCEILFDGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid
CAS: 152628-03-0
CID: 10262831
Formula: C12H14N2O2
MW: 218.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.25
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass218.105527694
Monoisotopic Mass218.105527694
Topological Polar Surface Area66 Ų
Heavy Atom Count16
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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