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CAS 1003043-25-1 2-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1003043-25-1

2-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-000795
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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 1003043-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1003043-25-1 / [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

2-(tert-Butoxycarbonyl)phenylboronic acid | Benzoic acid, 2-borono-, 1-(1,1-dimethylethyl) ester | (2-(tert-Butoxycarbonyl)phenyl)boronic acid

Standard CAS: 1003043-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003043-25-1
Multi CAS
No
Molecular Formula
C11H15BO4
Molecular Weight
222.050000
Exact Mass
222.106339
SMILES
B(C1=CC=CC=C1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15/h4-7,14-15H,1-3H3
InChIKey
NGCHASOIZPPFBK-UHFFFAOYSA-N
Synonyms
2-(tert-Butoxycarbonyl)phenylboronic acid Benzoic acid, 2-borono-, 1-(1,1-dimethylethyl) ester (2-(tert-Butoxycarbonyl)phenyl)boronic acid MFCD09027068 (2-tert-Butoxycarbonylphenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.44
TPSA
66.76

LogP / Solubility

WLOGP
0.32
MLOGP
0.29
XLogP3
0.32
Consensus LogP
0.31
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-3.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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