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CAS 113496-14-3 3-PROPIONYLOXYBENZOICACID molecular structure lightbox
CAS RN: 113496-14-3

3-PROPIONYLOXYBENZOICACID

  • Product code: SSC-013605
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113496-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113496-14-3 / 3-(2-methoxy-2-oxoethyl)benzoic acid

3-(2-methoxy-2-oxoethyl)benzoic acid | 1-Methyl 3-carboxybenzeneacetate | DTXSID301301575

Standard CAS: 113496-14-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113496-14-3
Multi CAS
Yes
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC(=O)CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C10H10O4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
SGFXNNKRAMZCNF-UHFFFAOYSA-N
Synonyms
3-(2-methoxy-2-oxoethyl)benzoic acid 1-Methyl 3-carboxybenzeneacetate DTXSID301301575 RefChem:433618 DTXCID901731665

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.12
TPSA
63.6

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.5
Consensus LogP
1.19
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-3.12

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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