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CAS 72130-98-4 METHYL 3-(DIMETHYLAMINO)-2-ISOCYANOACRYLATE molecular structure lightbox
CAS RN: 72130-98-4

METHYL 3-(DIMETHYLAMINO)-2-ISOCYANOACRYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 100mg / 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS72130-98-4
  • Purity/Analytical Methods: >99.0%
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72130-98-4 / methyl (Z)-3-(dimethylamino)-2-isocyanoprop-2-enoate

Standard CAS: 72130-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72130-98-4
Multi CAS
Yes
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
InChI
InChI=1S/C7H10N2O2/c1-8-6(5-9(2)3)7(10)11-4/h5H,2-4H3/b6-5-
InChIKey
FREGRQYTSPAJDX-WAYWQWQTSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.39
TPSA
33.9

LogP / Solubility

WLOGP
0.48
MLOGP
0.42
XLogP3
0.4
Consensus LogP
0.43
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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