CAS RN: 18430-85-8
PYRROLE-D5
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS18430-85-8
- Purity/Analytical Methods: >99.0%
18430-85-8 / 1,2,3,4,5-pentadeuteriopyrrole
Basic Information
CAS
18430-85-8
Multi CAS
No
Molecular Formula
C4H5N
Molecular Weight
72.120000
Exact Mass
72.073583
SMILES
[2H]C1=C(N(C(=C1[2H])[2H])[2H])[2H]
InChI
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H/i1D,2D,3D,4D/hD
InChIKey
KAESVJOAVNADME-HXRFYODMSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Aromatic heavy atom count
5
H-bond donors
1
Molar refractivity
20.79
TPSA
15.79
LogP / Solubility
WLOGP
1.01
MLOGP
0.88
XLogP3
0.7
Consensus LogP
0.86
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
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)
-2.41
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
Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H331 (97.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501
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