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ABT 102

CAT: 0127-BUP12433-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12433-02Size:10 mg
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CAS Number
808756-71-0
Synonyms
ABT102, CHEMBL398338, ABT-102
Purity
=98%
Smiles
N(C(NC1=C2C(NN=C2)=CC=C1)=O)[C@H]3C=4C(=CC(C(C)(C)C)=CC4)CC3

Chemical Information

Abt 102

a TRPV1 antagonist; structure in first source

CAS Number808756-71-0
PubChem CID11256560
IUPAC Name1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
Molecular FormulaC21H24N4O
Molecular Weight348.4
XLogP4.2
Topological Polar Surface Area69.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity517
SMILES
CC(C)(C)C1=CC2=C(C=C1)[C@@H](CC2)NC(=O)NC3=CC=CC4=C3C=NN4
InChI
InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
InChIKey
TYOYXJNGINZFET-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Abt 102
CAS: 808756-71-0
CID: 11256560
Formula: C21H24N4O
MW: 348.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight348.4
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass348.19501140
Monoisotopic Mass348.19501140
Topological Polar Surface Area69.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes