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CAS 1073354-96-7 3-AMINO-2-CHLOROPYRIDINE-5-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1073354-96-7

3-AMINO-2-CHLOROPYRIDINE-5-BORONIC ACID, PINACOL ESTER

  • Product code: SSC-008923
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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: ＞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 1073354-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1073354-96-7 / 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine | 3-Amino-2-chloropyridine-5-boronic acid, pinacol ester | 3-Amino-2-chloropyridine-5-boronic acid pinacol ester

Standard CAS: 1073354-96-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073354-96-7
Multi CAS
Yes
Molecular Formula
C11H16BClN2O2
Molecular Weight
254.520000
Exact Mass
254.099336
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)Cl)N
InChI
InChI=1S/C11H16BClN2O2/c1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7/h5-6H,14H2,1-4H3
InChIKey
OTPWQANCPKJXBK-UHFFFAOYSA-N
Synonyms
2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine 3-Amino-2-chloropyridine-5-boronic acid, pinacol ester 3-Amino-2-chloropyridine-5-boronic acid pinacol ester MFCD09260487 2-chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-3-ylamine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.38
TPSA
57.37

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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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