PYR-5084

CAT: 0926-JCA43508Size: 1000 mgDry Ice: NoHazardous: No

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CAT#:0926-JCA43508Size:1000 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

59435-08-4

Smiles

CC (C1 (CCCC1) O) N.Cl

Molecular Formula

C15H15NO3

Molecular Weight

257.28 g/mol

Controlled

Chemical Information

1H-Pyrrole-2-carboxylic acid, 5-formyl-3,4-dimethyl-, phenylmethyl ester

CAS Number	59435-08-4
PubChem CID	10923177
IUPAC Name	benzyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
Molecular Formula	C15H15NO3
Molecular Weight	257.28
XLogP	2.9
Topological Polar Surface Area	59.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	325

SMILES

CC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O

InChI

InChI=1S/C15H15NO3/c1-10-11(2)14(16-13(10)8-17)15(18)19-9-12-6-4-3-5-7-12/h3-8,16H,9H2,1-2H3

InChIKey

UOKPIJWFKFLVMD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59435-08-4

CID: 10923177

Formula: C15H15NO3

MW: 257.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.28
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	257.10519334
Monoisotopic Mass	257.10519334
Topological Polar Surface Area	59.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	325
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