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CAS 1118-61-2 3-Aminocrotononitrile molecular structure lightbox
CAS RN: 1118-61-2

3-Aminocrotononitrile

  • Product code: SSC-012317
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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: 25g, 100g, 500g
  • Available purity: ≥97%
  • 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 1118-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry
500g ≥97% 0 Out of Stock Shanghai Inquiry

1118-61-2 / 3-aminobut-2-enenitrile

Butanenitrile, 3-imino- | Diacetonitrile | EINECS 214-265-7

Standard CAS: 1118-61-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1118-61-2
Multi CAS
Yes
Molecular Formula
C4H6N2
Molecular Weight
82.100000
Exact Mass
82.053098
SMILES
CC(=CC#N)N
InChI
InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3
InChIKey
DELJOESCKJGFML-UHFFFAOYSA-N
Synonyms
Butanenitrile, 3-imino- Diacetonitrile EINECS 214-265-7 DTXSID8061507 RefChem:571282

Physical Properties

Physical Description
Slightly yellow flakes

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
23.56
TPSA
49.81

LogP / Solubility

WLOGP
0.37
MLOGP
0.31
XLogP3
-0.1
Consensus LogP
0.19
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
Class (SILICOS-IT)
Very 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)
-2.96

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)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (77.4%): Fatal if swallowed [Danger Acute toxicity, oral] H302 (21.4%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (51.2%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (28.6%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (28.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P363, P405, and P501

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