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CAS 117098-94-9 5-Amino-2-(hydroxymethyl)phenylboronic Acid Cyclic Monoester molecular structure lightbox
CAS RN: 117098-94-9

5-Amino-2-(hydroxymethyl)phenylboronic Acid Cyclic Monoester

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250930 100mg In stock Inquiry
Batchno.20250622 1g In stock Inquiry
Batchno.20250628 250mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250504 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: SSC-016932
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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, 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 117098-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

117098-94-9 / 1-hydroxy-3H-2,1-benzoxaborol-6-amine

6-Aminobenzo[c][1,2]oxaborol-1(3H)-ol | DTXSID20396179 | 6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol

Standard CAS: 117098-94-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117098-94-9
Multi CAS
No
Molecular Formula
C7H8BNO2
Molecular Weight
148.960000
Exact Mass
149.064809
SMILES
B1(C2=C(CO1)C=CC(=C2)N)O
InChI
InChI=1S/C7H8BNO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4,9H2
InChIKey
USCKQKQTFCBECF-UHFFFAOYSA-N
Synonyms
6-Aminobenzo[c][1,2]oxaborol-1(3H)-ol DTXSID20396179 6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol RefChem:1073807 DTXCID50347038

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.25
TPSA
55.48

LogP / Solubility

WLOGP
-0.51
MLOGP
-0.46
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.99

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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