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CAS 117924-31-9 (E)-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol molecular structure lightbox
CAS RN: 117924-31-9

(E)-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol

  • Product code: SSC-017749
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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 117924-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

117924-31-9 / (E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol

(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol | MFCD31390396 | (3E)-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-buten-2-ol

Standard CAS: 117924-31-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117924-31-9
Multi CAS
Yes
Molecular Formula
C10H19BO3
Molecular Weight
198.070000
Exact Mass
198.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C(C)O
InChI
InChI=1S/C10H19BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-8,12H,1-5H3/b7-6+
InChIKey
FTMZSELHFLRJHW-VOTSOKGWSA-N
Synonyms
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol MFCD31390396 (3E)-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-buten-2-ol (3E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol SY420659

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.9
TPSA
38.69

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.82

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

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