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CAS 153624-54-5 2-AMINO-4-(2-METHYLPROPYL)PHENYL BORONIC ACID molecular structure lightbox
CAS RN: 153624-54-5

2-AMINO-4-(2-METHYLPROPYL)PHENYL BORONIC ACID

  • Product code: SSC-063030
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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: ≥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 153624-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

153624-54-5 / [2-amino-4-(2-methylpropyl)phenyl]boronic acid

Standard CAS: 153624-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153624-54-5
Multi CAS
No
Molecular Formula
C10H16BNO2
Molecular Weight
193.050000
Exact Mass
193.127409
SMILES
B(C1=C(C=C(C=C1)CC(C)C)N)(O)O
InChI
InChI=1S/C10H16BNO2/c1-7(2)5-8-3-4-9(11(13)14)10(12)6-8/h3-4,6-7,13-14H,5,12H2,1-2H3
InChIKey
FCQVRTWRJLAVOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
59.22
TPSA
66.48

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
0.15
Consensus LogP
0.14
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-3.79

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
1.5

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