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CAS 1312765-94-8 2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YLBORONIC ACID molecular structure lightbox
CAS RN: 1312765-94-8

2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YLBORONIC ACID

  • Product code: SSC-038044
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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 1312765-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1312765-94-8 / [2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid

Standard CAS: 1312765-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312765-94-8
Multi CAS
No
Molecular Formula
C14H20BNO4
Molecular Weight
277.130000
Exact Mass
277.148538
SMILES
B(C1=CC2=C(CN(CC2)C(=O)OC(C)(C)C)C=C1)(O)O
InChI
InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-7-6-10-8-12(15(18)19)5-4-11(10)9-16/h4-5,8,18-19H,6-7,9H2,1-3H3
InChIKey
YRZFASFEBKAGEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.62
TPSA
70

LogP / Solubility

WLOGP
0.66
MLOGP
0.59
XLogP3
0.66
Consensus LogP
0.64
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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