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CAS 1237526-40-7 tert-butyl 3-fluoro-4-(hydroxyMethyl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 1237526-40-7

tert-butyl 3-fluoro-4-(hydroxyMethyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-027453
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1237526-40-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Hong Kong Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Beijing Inquiry

1237526-40-7 / tert-butyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 1237526-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1237526-40-7
Multi CAS
No
Molecular Formula
C11H18FNO3
Molecular Weight
231.260000
Exact Mass
231.127072
SMILES
CC(C)(C)OC(=O)N1CCC(=C(C1)F)CO
InChI
InChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)9(12)6-13/h14H,4-7H2,1-3H3
InChIKey
WXALFFNXYAHRTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.64
TPSA
49.77

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
0.3
Consensus LogP
1.26
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.82

Drug-likeness / Medicinal Chemistry

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

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