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CAS 1185075-85-7 [(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]methylamine hydrochloride molecular structure lightbox
CAS RN: 1185075-85-7

[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]methylamine hydrochloride

  • Product code: SSC-018313
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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: >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 1185075-85-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1185075-85-7 / N-methyl-1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[(3-Isobutyl-1,2,4-oxadiazol-5-yl)methyl]-methylamine hydrochloride | [(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]methylamine hydrochloride | MFCD12028452

Standard CAS: 1185075-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185075-85-7
Multi CAS
No
Molecular Formula
C8H16ClN3O
Molecular Weight
205.680000
Exact Mass
205.098190
SMILES
CC(C)CC1=NOC(=N1)CNC.Cl
InChI
InChI=1S/C8H15N3O.ClH/c1-6(2)4-7-10-8(5-9-3)12-11-7;/h6,9H,4-5H2,1-3H3;1H
InChIKey
PGPWQSNBKYIRTO-UHFFFAOYSA-N
Synonyms
[(3-Isobutyl-1,2,4-oxadiazol-5-yl)methyl]-methylamine hydrochloride [(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]methylamine hydrochloride MFCD12028452 1-(3-Isobutyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine hydrochloride methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.85
TPSA
50.95

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.97

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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