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CAS 201162-46-1 tert-butyl(1R,5S)-3-(2-chloropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate molecular structure lightbox
CAS RN: 201162-46-1

tert-butyl(1R,5S)-3-(2-chloropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

  • Product code: SSC-094902
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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: ＞97%
  • 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 201162-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

201162-46-1 / tert-butyl 3-(2-chloropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Standard CAS: 201162-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201162-46-1
Multi CAS
No
Molecular Formula
C15H21ClN4O2
Molecular Weight
324.800000
Exact Mass
324.135304
SMILES
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C3=NC(=NC=C3)Cl
InChI
InChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)20-10-4-5-11(20)9-19(8-10)12-6-7-17-13(16)18-12/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
OECIBZZKIXVOKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
84.14
TPSA
58.56

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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