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CAS 113638-49-6 2-diaMine molecular structure lightbox
CAS RN: 113638-49-6

2-diaMine

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250213 100mg In stock Shanghai Inquiry
Batchno.20260625 1g In stock Shanghai Inquiry
Batchno.20260131 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS113638-49-6
  • Purity/Analytical Methods: >99.0%
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113638-49-6 / 3-(trifluoromethoxy)benzene-1,2-diamine

3-(Trifluoromethoxy)benzene-1,2-diamine | MFCD16628051 | 3-(Trifluoromethoxy)-1,2-benzenediamine

Standard CAS: 113638-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113638-49-6
Multi CAS
No
Molecular Formula
C7H7F3N2O
Molecular Weight
192.140000
Exact Mass
192.051047
SMILES
C1=CC(=C(C(=C1)OC(F)(F)F)N)N
InChI
InChI=1S/C7H7F3N2O/c8-7(9,10)13-5-3-1-2-4(11)6(5)12/h1-3H,11-12H2
InChIKey
DGRRQMLGFKOEAE-UHFFFAOYSA-N
Synonyms
3-(Trifluoromethoxy)benzene-1,2-diamine MFCD16628051 3-(Trifluoromethoxy)-1,2-benzenediamine 1,2-Benzenediamine, 3-(trifluoromethoxy)- SCHEMBL2848722

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.95
TPSA
61.27

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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