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CAS 101046-34-8 1-BENZYL-2,5-DIHYDRO-1H-PYRROLE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 101046-34-8

1-BENZYL-2,5-DIHYDRO-1H-PYRROLE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-001905
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101046-34-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry

101046-34-8 / methyl 1-benzyl-2,5-dihydropyrrole-3-carboxylate

Methyl 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylate | DTXSID60363946 | RefChem:353315

Standard CAS: 101046-34-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101046-34-8
Multi CAS
Yes
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
COC(=O)C1=CCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKey
KRKHGZZFPSTQSW-UHFFFAOYSA-N
Synonyms
Methyl 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylate DTXSID60363946 RefChem:353315 DTXCID00314992 Methyl 1-benzyl-2,5-dihydropyrrole-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.82
TPSA
29.54

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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