CAS RN: 31499-54-4
(4-Azidophenyl)methanol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS31499-54-4
- Purity/Analytical Methods: >99.0%
31499-54-4 / (4-azidophenyl)methanol
Basic Information
CAS
31499-54-4
Multi CAS
Yes
Molecular Formula
C7H7N3O
Molecular Weight
149.150000
Exact Mass
149.058912
InChI
InChI=1S/C7H7N3O/c8-10-9-7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
InChIKey
GEKVUCLUCOBNIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.17
TPSA
68.99
LogP / Solubility
WLOGP
2.12
MLOGP
1.86
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.12
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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