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CAS 116673-95-1 5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole molecular structure lightbox
CAS RN: 116673-95-1

5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole

  • Product code: SSC-016598
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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: 1g
  • 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 116673-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116673-95-1 / 5-benzyl-3,3-dimethyl-2,4-dihydropyrrole

5-Benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole | DTXSID20432809 | RefChem:301311

Standard CAS: 116673-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116673-95-1
Multi CAS
No
Molecular Formula
C13H17N
Molecular Weight
187.280000
Exact Mass
187.136100
SMILES
CC1(CC(=NC1)CC2=CC=CC=C2)C
InChI
InChI=1S/C13H17N/c1-13(2)9-12(14-10-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey
IDLOIKCKXBJPPI-UHFFFAOYSA-N
Synonyms
5-Benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole DTXSID20432809 RefChem:301311 DTXCID90383637 5-BENZYL-3,4-DIHYDRO-3,3-DIMETHYL-2H-PYRROLE

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.85
TPSA
12.36

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
2.4
Consensus LogP
2.74
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.66

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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