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CAS 1430208-73-3 1A-116 molecular structure lightbox
CAS RN: 1430208-73-3

1A-116

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5 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS1430208-73-3
  • Purity/Analytical Methods: >99.0%
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1430208-73-3 / 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine

Standard CAS: 1430208-73-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1430208-73-3
Multi CAS
No
Molecular Formula
C16H16F3N3
Molecular Weight
307.310000
Exact Mass
307.129632
SMILES
CC1=CC(=CC(=C1)NC(=NC2=CC=CC=C2C(F)(F)F)N)C
InChI
InChI=1S/C16H16F3N3/c1-10-7-11(2)9-12(8-10)21-15(20)22-14-6-4-3-5-13(14)16(17,18)19/h3-9H,1-2H3,(H3,20,21,22)
InChIKey
DVIJFJSZZNOTLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
82.27
TPSA
50.41

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
4
Consensus LogP
4.08
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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