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CAS 103489-31-2 3-(4-Azidophenyl)propionic acid, ≥97% (T) molecular structure lightbox
CAS RN: 103489-31-2

3-(4-Azidophenyl)propionic acid, ≥97% (T)

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  • Product code: LINA921139
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103489-31-2 / 3-(4-azidophenyl)propanoic acid

3-(4-AZIDOPHENYL)PROPIONIC ACID | RefChem:492608 | 622-482-7

Standard CAS: 103489-31-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103489-31-2
Multi CAS
No
Molecular Formula
C9H9N3O2
Molecular Weight
191.190000
Exact Mass
191.069477
SMILES
C1=CC(=CC=C1CCC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C9H9N3O2/c10-12-11-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKey
RZYXFEOBOVVBLL-UHFFFAOYSA-N
Synonyms
3-(4-AZIDOPHENYL)PROPIONIC ACID RefChem:492608 622-482-7 3-(4-Azidophenyl)propanoic acid MFCD00798799

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.2
TPSA
86.06

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.01

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids] 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
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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