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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
139458-29-0 / (5-methyl-1,2-oxazol-4-yl)methanamine
Basic Information
CAS
139458-29-0
Multi CAS
No
Molecular Formula
C5H8N2O
Molecular Weight
112.130000
Exact Mass
112.063663
SMILES
CC1=C(C=NO1)CN
InChI
InChI=1S/C5H8N2O/c1-4-5(2-6)3-7-8-4/h3H,2,6H2,1H3
InChIKey
ZRIIZUYEXSYUNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.13
TPSA
52.05
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
-0.4
Consensus LogP
0.14
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-3.09
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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