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2-Carboxybenzaldehyde

CAT: 0804-HY-Y1771-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0804-HY-Y1771-01Size:25 g
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Description
2-Carboxybenzaldehyde is a key intermediate metabolite in the biodegradation of polycyclic aromatic hydrocarbons (PAHs) such as fluoranthene and phenanthrene. 2-Carboxybenzaldehyde can be produced by the degradation of fluoranthene by Pasteurella sp. IFA and Mycobacterium sp. PYR-1. 2-Carboxybenzaldehyde can also be produced by the degradation of phenanthrene by Pseudomonas sp. PPD[1][2][3].
CAS Number
119-67-5
Product Name Alternative
Phthalaldehydic acid
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Bacterial; Drug Metabolite
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/2-carboxybenzaldehyde.html
Purity
99.95
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C1=CC=CC=C1C=O
Molecular Formula
C8H6O3
Molecular Weight
150.13
Precautions
H315, H319, H335
References & Citations
Pseudomonas
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Phthalaldehydic acid

2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a drug metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of benzaldehydes and an aldehydic acid. It is a conjugate acid of a 2-formylbenzoate.

CAS Number119-67-5
PubChem CID8406
IUPAC Name2-formylbenzoic acid
Molecular FormulaC8H6O3
Molecular Weight150.13
XLogP1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity165
SMILES
C1=CC=C(C(=C1)C=O)C(=O)O
InChI
InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKey
DYNFCHNNOHNJFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phthalaldehydic acid
CAS: 119-67-5
CID: 8406
Formula: C8H6O3
MW: 150.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.13
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass150.031694049
Monoisotopic Mass150.031694049
Topological Polar Surface Area54.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity165
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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