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CAS 1000932-73-9 (2,3-DIHYDRO-1H-INDOL-3-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1000932-73-9

(2,3-DIHYDRO-1H-INDOL-3-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-000409
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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: 0.1g, 0.25g, 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 1000932-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1000932-73-9 / tert-butyl N-(2,3-dihydro-1H-indol-3-ylmethyl)carbamate

1000932-73-9 | 3-(Boc-aminomethyl)indoline | RefChem:494342

Standard CAS: 1000932-73-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000932-73-9
Multi CAS
Yes
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
SMILES
CC(C)(C)OC(=O)NCC1CNC2=CC=CC=C12
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-10-8-15-12-7-5-4-6-11(10)12/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
InChIKey
ZYDGETNTBBDROM-UHFFFAOYSA-N
Synonyms
1000932-73-9 3-(Boc-aminomethyl)indoline RefChem:494342 963-182-9 tert-Butyl (indolin-3-ylmethyl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.91
TPSA
50.36

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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