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CAS 100077-49-4 2-(1,3-benzodioxol-4-yl)acetic acid molecular structure lightbox
CAS RN: 100077-49-4

2-(1,3-benzodioxol-4-yl)acetic acid

  • Product code: SSC-000352
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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 100077-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100077-49-4 / 2-(1,3-benzodioxol-4-yl)acetic acid

100077-49-4 | 1,3-Benzodioxole-4-acetic acid | 1,3-benzodioxol-4-ylacetic acid

Standard CAS: 100077-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100077-49-4
Multi CAS
No
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
SMILES
C1OC2=CC=CC(=C2O1)CC(=O)O
InChI
InChI=1S/C9H8O4/c10-8(11)4-6-2-1-3-7-9(6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey
NXLXDCHSJLNMGU-UHFFFAOYSA-N
Synonyms
100077-49-4 1,3-Benzodioxole-4-acetic acid 1,3-benzodioxol-4-ylacetic acid 2-(1,3-benzodioxol-4-yl)acetic acid 2-(Benzo[d][1,3]dioxol-4-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.9
TPSA
55.76

LogP / Solubility

WLOGP
1.04
MLOGP
0.91
XLogP3
1.2
Consensus LogP
1.05
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-3.08

Drug-likeness / Medicinal Chemistry

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

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