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CAS 154016-55-4 BENZYL-(3-METHYL-ISOXAZOL-5-YLMETHYL)-AMINE molecular structure lightbox
CAS RN: 154016-55-4

BENZYL-(3-METHYL-ISOXAZOL-5-YLMETHYL)-AMINE

  • Product code: SSC-063398
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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 154016-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

154016-55-4 / (3-methyl-1,2-oxazol-5-yl)methanamine

Standard CAS: 154016-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154016-55-4
Multi CAS
No
Molecular Formula
C5H8N2O
Molecular Weight
112.130000
Exact Mass
112.063663
SMILES
CC1=NOC(=C1)CN
InChI
InChI=1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
InChIKey
JKVMPILAJBLISV-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
-0.3
Consensus LogP
0.17
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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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