[email protected]
CAS 114373-05-6 1-BENZYL-3-METHYL-PYRROLIDINE-3-CARBONITRILE molecular structure lightbox
CAS RN: 114373-05-6

1-BENZYL-3-METHYL-PYRROLIDINE-3-CARBONITRILE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114373-05-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

114373-05-6 / 1-benzyl-3-methylpyrrolidine-3-carbonitrile

1-benzyl-3-methylpyrrolidine-3-carbonitrile | 1-benzyl-3-methyl-pyrrolidine-3-carbonitrile | MFCD05662778

Standard CAS: 114373-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114373-05-6
Multi CAS
No
Molecular Formula
C13H16N2
Molecular Weight
200.280000
Exact Mass
200.131349
SMILES
CC1(CCN(C1)CC2=CC=CC=C2)C#N
InChI
InChI=1S/C13H16N2/c1-13(10-14)7-8-15(11-13)9-12-5-3-2-4-6-12/h2-6H,7-9,11H2,1H3
InChIKey
XJOKIRNPOIKWNQ-UHFFFAOYSA-N
Synonyms
1-benzyl-3-methylpyrrolidine-3-carbonitrile 1-benzyl-3-methyl-pyrrolidine-3-carbonitrile MFCD05662778 SCHEMBL2275141 DTXSID60408189

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.06
TPSA
27.03

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us