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CAS 100066-79-3 1-BENZYL-2-AMINO-3-TERT-BUTOXYCARBONYL-4,5-DIMETHYLPYRROLE molecular structure lightbox
CAS RN: 100066-79-3

1-BENZYL-2-AMINO-3-TERT-BUTOXYCARBONYL-4,5-DIMETHYLPYRROLE

  • Product code: SSC-000339
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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: 5g
  • 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 100066-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

100066-79-3 / tert-butyl 2-amino-1-benzyl-4,5-dimethylpyrrole-3-carboxylate

100066-79-3 | tert-Butyl 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carboxylate | DTXSID70376789

Standard CAS: 100066-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100066-79-3
Multi CAS
No
Molecular Formula
C18H24N2O2
Molecular Weight
300.400000
Exact Mass
300.183778
SMILES
CC1=C(N(C(=C1C(=O)OC(C)(C)C)N)CC2=CC=CC=C2)C
InChI
InChI=1S/C18H24N2O2/c1-12-13(2)20(11-14-9-7-6-8-10-14)16(19)15(12)17(21)22-18(3,4)5/h6-10H,11,19H2,1-5H3
InChIKey
IIESIUNVGNNCNR-UHFFFAOYSA-N
Synonyms
100066-79-3 tert-Butyl 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carboxylate DTXSID70376789 RefChem:383193 DTXCID70327817

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.03
TPSA
57.25

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
4.1
Consensus LogP
3.68
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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