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CAS 1073354-34-3 6-(CYCLOHEXYLAMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1073354-34-3

6-(CYCLOHEXYLAMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER

  • Product code: SSC-008906
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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 1073354-34-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1073354-34-3 / N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

N-cyclohexyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine | RefChem:829573 | 681-258-7

Standard CAS: 1073354-34-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073354-34-3
Multi CAS
No
Molecular Formula
C17H27BN2O2
Molecular Weight
302.200000
Exact Mass
302.216558
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC3CCCCC3
InChI
InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)13-10-11-15(19-12-13)20-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,19,20)
InChIKey
OUNIDPZAEODMBT-UHFFFAOYSA-N
Synonyms
N-cyclohexyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine RefChem:829573 681-258-7 N-Cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine 6-(Cyclohexylamino)pyridine-3-boronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.45
TPSA
43.38

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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