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CAS 264916-06-5 TERT-BUTYL 5-AMINOISOINDOLINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 264916-06-5

TERT-BUTYL 5-AMINOISOINDOLINE-2-CARBOXYLATE

  • Product code: SSC-124390
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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, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 264916-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g -- 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g -- 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g -- 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry
25g -- 0 Out of Stock Hong Kong Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

264916-06-5 / tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 264916-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
264916-06-5
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)N
InChI
InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3
InChIKey
WJFWIRWHYIDBAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.34
TPSA
55.56

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
1.5
Consensus LogP
2.08
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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