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CAS 1464788-84-8 di-tert-butyl (4-chloropyriMidin-2-yl)carbaMate molecular structure lightbox
CAS RN: 1464788-84-8

di-tert-butyl (4-chloropyriMidin-2-yl)carbaMate

  • Product code: SSC-057495
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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 1464788-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1464788-84-8 / tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Standard CAS: 1464788-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1464788-84-8
Multi CAS
No
Molecular Formula
C14H20ClN3O4
Molecular Weight
329.780000
Exact Mass
329.114234
SMILES
CC(C)(C)OC(=O)N(C1=NC=CC(=N1)Cl)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H20ClN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-8-7-9(15)17-10/h7-8H,1-6H3
InChIKey
LTWPYVSBBSMSNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
81.99
TPSA
81.62

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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