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CAS 1637407-18-1 1-Pyrrolidinecarboxylic acid, 3-(2,6-dichloro-4-pyrimidinyl)-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1637407-18-1

1-Pyrrolidinecarboxylic acid, 3-(2,6-dichloro-4-pyrimidinyl)-, 1,1-dimethylethyl ester

  • Product code: SSC-071137
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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
  • 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 1637407-18-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1637407-18-1 / tert-butyl 3-(2,6-dichloropyrimidin-4-yl)pyrrolidine-1-carboxylate

Standard CAS: 1637407-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1637407-18-1
Multi CAS
No
Molecular Formula
C13H17Cl2N3O2
Molecular Weight
318.200000
Exact Mass
317.069782
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=CC(=NC(=N2)Cl)Cl
InChI
InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-5-4-8(7-18)9-6-10(14)17-11(15)16-9/h6,8H,4-5,7H2,1-3H3
InChIKey
ZJRCCMCHCTVHMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
77.22
TPSA
55.32

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.2
Consensus LogP
3.27
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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