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CAS 289712-57-8 2-(azidomethyl)benzoic acid molecular structure lightbox
CAS RN: 289712-57-8

2-(azidomethyl)benzoic acid

  • Product code: SSC-131061
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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 289712-57-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

289712-57-8 / 2-(azidomethyl)benzoic acid

Standard CAS: 289712-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
289712-57-8
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
InChI
InChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKey
ORCSGHDQLXIMQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.25
TPSA
86.06

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
3
Consensus LogP
2.38
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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