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CAS 1002328-44-0 3-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)propanoic acid molecular structure lightbox
CAS RN: 1002328-44-0

3-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)propanoic acid

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Batchno.20251023 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1002328-44-0
  • Purity/Analytical Methods: >99.0%
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1002328-44-0 / 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid

4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]-benzenepropanoic acid | Z9AGY24PUL | 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid

Standard CAS: 1002328-44-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002328-44-0
Multi CAS
No
Molecular Formula
C11H9F3N2O2
Molecular Weight
258.200000
Exact Mass
258.061612
SMILES
C1=CC(=CC=C1CCC(=O)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)
InChIKey
JGDZOJLVEAQZEN-UHFFFAOYSA-N
Synonyms
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]-benzenepropanoic acid Z9AGY24PUL 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid 3-(4-(3-(TRIFLUOROMETHYL)DIAZIRIN-3-YL)PHENYL)PROPANOIC ACID 4-(3-(TRIFLUOROMETHYL)-3H-DIAZIRIN-3-YL)-BENZENEPROPANOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.99
TPSA
62.02

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
2.7
Consensus LogP
2.71
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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