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CAS 219834-80-7 2-[4-(Boc-aMino)-3-pyridyl]ethanol molecular structure lightbox
CAS RN: 219834-80-7

2-[4-(Boc-aMino)-3-pyridyl]ethanol

  • Product code: SSC-105746
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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 219834-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

219834-80-7 / tert-butyl N-[3-(2-hydroxyethyl)-4-pyridinyl]carbamate

Standard CAS: 219834-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219834-80-7
Multi CAS
No
Molecular Formula
C12H18N2O3
Molecular Weight
238.280000
Exact Mass
238.131742
SMILES
CC(C)(C)OC(=O)NC1=C(C=NC=C1)CCO
InChI
InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-10-4-6-13-8-9(10)5-7-15/h4,6,8,15H,5,7H2,1-3H3,(H,13,14,16)
InChIKey
JPGIWDGEHZZRAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.88
TPSA
71.45

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1
Consensus LogP
1.56
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

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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