CAS RN: 1722-25-4
ACETONITRILE (1,2-13C2)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1722-25-4
- Purity/Analytical Methods: >99.0%
1722-25-4 / acetonitrile
Basic Information
CAS
1722-25-4
Multi CAS
No
Molecular Formula
C2H3N
Molecular Weight
43.037000
Exact Mass
43.033259
SMILES
[13CH3][13C]#N
InChI
InChI=1S/C2H3N/c1-2-3/h1H3/i1+1,2+1
InChIKey
WEVYAHXRMPXWCK-ZDOIIHCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
3
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
11.29
TPSA
23.79
LogP / Solubility
WLOGP
0.53
MLOGP
0.45
Consensus LogP
0.33
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501
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- Product Code: starshine_CAS1724-18-1
- Purity/Analytical method: >99.0%
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