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CAS 1226776-85-7 2-(Boc-amino)-4-(aminomethyl)pyridine Dihydrochloride molecular structure lightbox
CAS RN: 1226776-85-7

2-(Boc-amino)-4-(aminomethyl)pyridine Dihydrochloride

  • Product code: SSC-025780
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1226776-85-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1226776-85-7 / tert-butyl N-[4-(aminomethyl)-2-pyridinyl]carbamate;dihydrochloride

Standard CAS: 1226776-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226776-85-7
Multi CAS
No
Molecular Formula
C11H19Cl2N3O2
Molecular Weight
296.190000
Exact Mass
295.085432
SMILES
CC(C)(C)OC(=O)NC1=NC=CC(=C1)CN.Cl.Cl
InChI
InChI=1S/C11H17N3O2.2ClH/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9;;/h4-6H,7,12H2,1-3H3,(H,13,14,15);2*1H
InChIKey
XPXSIFJOJBGGHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.48
TPSA
77.24

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.59

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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