Nurr1 agonist 2

CAT: 0127-BUP05311-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05311-01Size:5 mg

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CAS Number

742058-34-0

Purity

=98%

Smiles

C(O)(=O)C=1SC(=CC1)C2=CC=C(OCC3=CC=CC=C3)C=C2

Chemical Information

5-[4-(Benzyloxy)phenyl]-2-thiophenecarboxylic acid

CAS Number	742058-34-0
PubChem CID	20100038
IUPAC Name	5-(4-phenylmethoxyphenyl)thiophene-2-carboxylic acid
Molecular Formula	C18H14O3S
Molecular Weight	310.4
XLogP	4.6
Topological Polar Surface Area	74.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	359

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CC=C(S3)C(=O)O

InChI

InChI=1S/C18H14O3S/c19-18(20)17-11-10-16(22-17)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,19,20)

InChIKey

BRNQGIMGJSDTMI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 742058-34-0

CID: 20100038

Formula: C18H14O3S

MW: 310.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.4
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	310.06636548
Monoisotopic Mass	310.06636548
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes