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CAS 629645-55-2 (4-Chloro-2-pyrimidinyl)carbamic acid 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 629645-55-2

(4-Chloro-2-pyrimidinyl)carbamic acid 1,1-dimethylethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS629645-55-2
  • Purity/Analytical Methods: >99.0%
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629645-55-2 / tert-butyl N-(4-chloropyrimidin-2-yl)carbamate

Standard CAS: 629645-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
629645-55-2
Multi CAS
No
Molecular Formula
C9H12CLN3O2
Molecular Weight
229.660000
Exact Mass
229.061804
InChI
InChI=1S/C9H12ClN3O2/c1-9(2,3)15-8(14)13-7-11-5-4-6(10)12-7/h4-5H,1-3H3,(H,11,12,13,14)
InChIKey
IBBOTESNTLXAKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.9
TPSA
64.11

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.1
Consensus LogP
2.25
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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