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CAS 590424-04-7 tert-Butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 590424-04-7

tert-Butyl 4-((2-(diethylamino)ethyl)carbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250425 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250415 25g In stock Shenzhen, Tianjin Inquiry
Batchno.20251202 5g In stock Shenzhen, Tianjin, Wuhan Inquiry
  • Product code: LINB897791
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590424-04-7 / tert-butyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

Standard CAS: 590424-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
590424-04-7
Multi CAS
No
Molecular Formula
C18H31N3O3
Molecular Weight
337.500000
Exact Mass
337.236542
InChI
InChI=1S/C18H31N3O3/c1-8-21(9-2)11-10-19-16(22)14-12(3)15(20-13(14)4)17(23)24-18(5,6)7/h20H,8-11H2,1-7H3,(H,19,22)
InChIKey
ULCXXVYUVOQRQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.56
TPSA
74.43

LogP / Solubility

WLOGP
2.66
MLOGP
2.36
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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