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CAS 122763-67-1 tert-butyl 3-hydroxypent-4-enoate molecular structure lightbox
CAS RN: 122763-67-1

tert-butyl 3-hydroxypent-4-enoate

  • Product code: SSC-026237
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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: 10g
  • 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 122763-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry

122763-67-1 / tert-butyl 3-hydroxypent-4-enoate

Standard CAS: 122763-67-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122763-67-1
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CC(C)(C)OC(=O)CC(C=C)O
InChI
InChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3
InChIKey
OBFPCKWYDQCBHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.67
TPSA
46.53

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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