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CAS 113787-85-2 3-(Trifluoromethyl)-3-(3-hydroxyphenyl)diazirine molecular structure lightbox
CAS RN: 113787-85-2

3-(Trifluoromethyl)-3-(3-hydroxyphenyl)diazirine

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260330 100mg In stock Shanghai Inquiry
Batchno.20250104 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20260419 250mg In stock Shanghai Inquiry
Batchno.20260315 25mg In stock Shanghai Inquiry
Batchno.20260203 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260626 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS113787-85-2
  • Purity/Analytical Methods: >99.0%
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113787-85-2 / 3-[3-(trifluoromethyl)diazirin-3-yl]phenol

3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenol | 3-[3-(Trifluoromethyl)-3H-diazirin-3-yl]phenol | RefChem:491673

Standard CAS: 113787-85-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113787-85-2
Multi CAS
No
Molecular Formula
C8H5F3N2O
Molecular Weight
202.130000
Exact Mass
202.035397
SMILES
C1=CC(=CC(=C1)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)7(12-13-7)5-2-1-3-6(14)4-5/h1-4,14H
InChIKey
BGENIUKSOIBFBA-UHFFFAOYSA-N
Synonyms
3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenol 3-[3-(Trifluoromethyl)-3H-diazirin-3-yl]phenol RefChem:491673 985-354-2 3-(Trifluoromethyl)-3-(3-hydroxyphenyl)diazirine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.7
TPSA
44.95

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] 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] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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