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CAS 955397-70-3 tert-Butyl 4-(2-aminophenyl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 955397-70-3

tert-Butyl 4-(2-aminophenyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-210991
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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: 0.25g
  • 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 955397-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

955397-70-3 / tert-butyl 4-(2-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 955397-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
955397-70-3
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
InChI
InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-10-8-12(9-11-18)13-6-4-5-7-14(13)17/h4-8H,9-11,17H2,1-3H3
InChIKey
OICNXTQNSADDQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.26
TPSA
55.56

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
2.3
Consensus LogP
2.83
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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