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CAS 1039897-29-4 Methyl 1-aminocyclobutanecarboxylate hydrochloride molecular structure lightbox
CAS RN: 1039897-29-4

Methyl 1-aminocyclobutanecarboxylate hydrochloride

  • Product code: SSC-005672
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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: ＞97%
  • 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 1039897-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1039897-29-4 / 2-[(2-methylpropan-2-yl)oxy]pyridine-3-carbonitrile

2-(tert-Butoxy)nicotinonitrile | 2-(1,1-DIMETHYLETHOXY)-3-PYRIDINECARBONITRILE | MFCD11196881

Standard CAS: 1039897-29-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1039897-29-4
Multi CAS
Yes
Molecular Formula
C10H12N2O
Molecular Weight
176.210000
Exact Mass
176.094963
SMILES
CC(C)(C)OC1=C(C=CC=N1)C#N
InChI
InChI=1S/C10H12N2O/c1-10(2,3)13-9-8(7-11)5-4-6-12-9/h4-6H,1-3H3
InChIKey
XSHLXUXGQPODGK-UHFFFAOYSA-N
Synonyms
2-(tert-Butoxy)nicotinonitrile 2-(1,1-DIMETHYLETHOXY)-3-PYRIDINECARBONITRILE MFCD11196881 2-(tert-Butoxy)pyridine-3-carbonitrile 2-tert-butoxypyridine-3-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.33
TPSA
45.91

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.28

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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