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CAS 21279-57-2 1-PYRIMIDIN-2-YL-1,4-DIAZEPANE molecular structure lightbox
CAS RN: 21279-57-2

1-PYRIMIDIN-2-YL-1,4-DIAZEPANE

  • Product code: SSC-101665
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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 21279-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

21279-57-2 / 1-pyrimidin-2-yl-1,4-diazepane

Standard CAS: 21279-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21279-57-2
Multi CAS
No
Molecular Formula
C9H14N4
Molecular Weight
178.230000
Exact Mass
178.121846
SMILES
C1CNCCN(C1)C2=NC=CC=N2
InChI
InChI=1S/C9H14N4/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13/h1,4-5,10H,2-3,6-8H2
InChIKey
LZOGPVCTSDAYIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.73
TPSA
41.05

LogP / Solubility

WLOGP
0.28
MLOGP
0.24
XLogP3
0.4
Consensus LogP
0.31
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.61

Drug-likeness / Medicinal Chemistry

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

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