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CAS 1260801-80-6 Tert-Butyl 6-Fluoro-3-(Hydroxymethyl)-1H-Indole-1-Carboxylate molecular structure lightbox
CAS RN: 1260801-80-6

Tert-Butyl 6-Fluoro-3-(Hydroxymethyl)-1H-Indole-1-Carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260801-80-6
  • Purity/Analytical Methods: >99.0%
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1260801-80-6 / tert-butyl 6-fluoro-3-(hydroxymethyl)indole-1-carboxylate

Standard CAS: 1260801-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260801-80-6
Multi CAS
No
Molecular Formula
C14H16FNO3
Molecular Weight
265.280000
Exact Mass
265.111422
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=C(C=C2)F)CO
InChI
InChI=1S/C14H16FNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-5-4-10(15)6-12(11)16/h4-7,17H,8H2,1-3H3
InChIKey
FZLAJUBVHDBNMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.45
TPSA
51.46

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
2.5
Consensus LogP
2.75
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

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

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