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CAS 113212-14-9 METHYL 3-(DIMETHYLAMINO)-2-ISOCYANOACRYLATE molecular structure lightbox
CAS RN: 113212-14-9

METHYL 3-(DIMETHYLAMINO)-2-ISOCYANOACRYLATE

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4 package records0 with current stock1 grade group
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Batchno.20250301 100mg Out of stock Inquiry
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  • Product code: starshine_CAS113212-14-9
  • Purity/Analytical Methods: >99.0%
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113212-14-9 / methyl 3-(dimethylamino)-2-isocyanoprop-2-enoate

methyl 2-cyano-3-(dimethylamino)acrylate | MFCD00086506 | methyl (2E)-2-cyano-3-(dimethylamino)prop-2-enoate

Standard CAS: 113212-14-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113212-14-9
Multi CAS
Yes
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
SMILES
CN(C)C=C(C(=O)OC)[N+]#[C-]
InChI
InChI=1S/C7H10N2O2/c1-8-6(5-9(2)3)7(10)11-4/h5H,2-4H3
InChIKey
FREGRQYTSPAJDX-UHFFFAOYSA-N
Synonyms
methyl 2-cyano-3-(dimethylamino)acrylate MFCD00086506 methyl (2E)-2-cyano-3-(dimethylamino)prop-2-enoate methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate 2-Propenoic acid, 2-cyano-3-(dimethylamino)-, methyl ester, (2E)-

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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