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CAS 13610-49-6 (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID molecular structure lightbox
CAS RN: 13610-49-6

(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS13610-49-6
  • Purity/Analytical Methods: >99.0%
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13610-49-6 / 2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid

Standard CAS: 13610-49-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13610-49-6
Multi CAS
No
Molecular Formula
C9H7NO4
Molecular Weight
193.160000
Exact Mass
193.037508
SMILES
C1=CC=C2C(=C1)N(C(=O)O2)CC(=O)O
InChI
InChI=1S/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChIKey
PHIUXGVYFVAGTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.11
TPSA
72.44

LogP / Solubility

WLOGP
0.68
MLOGP
0.6
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.42

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 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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