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CAS 1868106-31-3 Tert-Butyl 2-(Hydroxymethyl)-7,8-Dihydro-1,6-Naphthyridine-6(5H)-Carboxylate(WX141997) molecular structure lightbox
CAS RN: 1868106-31-3

Tert-Butyl 2-(Hydroxymethyl)-7,8-Dihydro-1,6-Naphthyridine-6(5H)-Carboxylate(WX141997)

  • Product code: SSC-086831
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1868106-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1868106-31-3 / tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

Standard CAS: 1868106-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1868106-31-3
Multi CAS
No
Molecular Formula
C14H20N2O3
Molecular Weight
264.320000
Exact Mass
264.147393
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=N2)CO
InChI
InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-7-6-12-10(8-16)4-5-11(9-17)15-12/h4-5,17H,6-9H2,1-3H3
InChIKey
FMYRXYXLWYKNCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.51
TPSA
62.66

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
0.8
Consensus LogP
1.44
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-3.01

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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