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CAS 209414-27-7 (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol molecular structure lightbox
CAS RN: 209414-27-7

(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251024 1g / 5g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS209414-27-7
  • Purity/Analytical Methods: >99.0%
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209414-27-7 / (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

Standard CAS: 209414-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209414-27-7
Multi CAS
No
Molecular Formula
C13H11ClF3NO
Molecular Weight
289.680000
Exact Mass
289.048126
SMILES
C1CC1C#C[C@](C2=C(C=CC(=C2)Cl)N)(C(F)(F)F)O
InChI
InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
InChIKey
KEMUGFRERPPUHB-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.32
TPSA
46.25

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.8
Consensus LogP
3.21
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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