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CAS 20687-13-2 N-METHYL-D3-PYRROLE molecular structure lightbox
CAS RN: 20687-13-2

N-METHYL-D3-PYRROLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20687-13-2
  • Purity/Analytical Methods: >99.0%
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20687-13-2 / 1-(trideuteriomethyl)pyrrole

Standard CAS: 20687-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20687-13-2
Multi CAS
No
Molecular Formula
C5H7N
Molecular Weight
84.130000
Exact Mass
84.076679
SMILES
[2H]C([2H])([2H])N1C=CC=C1
InChI
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3/i1D3
InChIKey
OXHNLMTVIGZXSG-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
25.41
TPSA
4.93

LogP / Solubility

WLOGP
1.03
MLOGP
0.89
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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