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CAS 1016513-12-4 5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine molecular structure lightbox
CAS RN: 1016513-12-4

5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine

  • Product code: SSC-002480
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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 1016513-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1016513-12-4 / 5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine

5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine | 5-neopentyl-1,3,4-oxadiazol-2-amine | SCHEMBL20832857

Standard CAS: 1016513-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016513-12-4
Multi CAS
No
Molecular Formula
C7H13N3O
Molecular Weight
155.200000
Exact Mass
155.105862
SMILES
CC(C)(C)CC1=NN=C(O1)N
InChI
InChI=1S/C7H13N3O/c1-7(2,3)4-5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
InChIKey
ZMJAXKZCBXJOSA-UHFFFAOYSA-N
Synonyms
5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine 5-neopentyl-1,3,4-oxadiazol-2-amine SCHEMBL20832857 DTXSID70602696 RQB51312

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.87
TPSA
64.94

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.79

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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