CAS RN: 79584-03-5
4-(azidomethyl)benzoic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS79584-03-5
- Purity/Analytical Methods: >99.0%
79584-03-5 / 4-(azidomethyl)benzoic acid
Basic Information
CAS
79584-03-5
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
InChI
InChI=1S/C8H7N3O2/c9-11-10-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKey
QWRURNUFBGDSDL-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
2.7
Consensus LogP
2.28
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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