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CAS 1071-36-9 SODIUM CYANOACETATE molecular structure lightbox
CAS RN: 1071-36-9

SODIUM CYANOACETATE

  • Product code: SSC-008550
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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: 100g
  • Available purity: ≥95%
  • 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 1071-36-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

1071-36-9 / sodium 2-cyanoacetate

Sodium cyanoacetate | EINECS 213-991-1 | DTXSID30147912

Standard CAS: 1071-36-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071-36-9
Multi CAS
Yes
Molecular Formula
C3H2NNaO2
Molecular Weight
107.040000
Exact Mass
106.998323
SMILES
C(C#N)C(=O)[O-].[Na+]
InChI
InChI=1S/C3H3NO2.Na/c4-2-1-3(5)6;/h1H2,(H,5,6);/q;+1/p-1
InChIKey
JAUCIKCNYHCSIR-UHFFFAOYSA-M
Synonyms
Sodium cyanoacetate EINECS 213-991-1 DTXSID30147912 RefChem:183846 DTXCID4070403

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
15.24
TPSA
63.92

LogP / Solubility

WLOGP
-4.35
MLOGP
-3.84
XLogP3
-4.35
Consensus LogP
-4.18
Log S (ESOL)
2.3
Class (ESOL)
Highly soluble
Log S (Ali)
2.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.13
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.46

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P363, P405, and P501

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