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CAS 10435-57-1 5-Cyanosalicylic acid molecular structure lightbox
CAS RN: 10435-57-1

5-Cyanosalicylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10435-57-1
  • Purity/Analytical Methods: >99.0%
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10435-57-1 / 5-cyano-2-hydroxybenzoic acid

5-CYANO-2-HYDROXYBENZOIC ACID | DTXSID60515600 | RefChem:302702

Standard CAS: 10435-57-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10435-57-1
Multi CAS
Yes
Molecular Formula
C8H5NO3
Molecular Weight
163.130000
Exact Mass
163.026943
SMILES
C1=CC(=C(C=C1C#N)C(=O)O)O
InChI
InChI=1S/C8H5NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,(H,11,12)
InChIKey
XUNYRQCTAPBWCF-UHFFFAOYSA-N
Synonyms
5-CYANO-2-HYDROXYBENZOIC ACID DTXSID60515600 RefChem:302702 DTXCID20466407 958-881-0

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.78
TPSA
81.32

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
2.3
Consensus LogP
1.37
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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