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CAS 17781-16-7 3-Ketocarbofuranphenol molecular structure lightbox
CAS RN: 17781-16-7

3-Ketocarbofuranphenol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17781-16-7
  • Purity/Analytical Methods: >99.0%
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17781-16-7 / 7-hydroxy-2,2-dimethyl-1-benzofuran-3-one

Standard CAS: 17781-16-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17781-16-7
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
CC1(C(=O)C2=C(O1)C(=CC=C2)O)C
InChI
InChI=1S/C10H10O3/c1-10(2)9(12)6-4-3-5-7(11)8(6)13-10/h3-5,11H,1-2H3
InChIKey
XLZCZWCXCBPEJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.14
TPSA
46.53

LogP / Solubility

WLOGP
1.75
MLOGP
1.53
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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