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CAS 1198615-60-9 Methyl 2-aMino-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 1198615-60-9

Methyl 2-aMino-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251007 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-020653
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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: ＞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 1198615-60-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1198615-60-9 / methyl 2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-AMINO-4-(4,4,5,5-TETRAmethyl-1,3,2-DIOXABOROLAN-2-YL)BENZOATE | MFCD18384010 | Benzoic acid, 2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester

Standard CAS: 1198615-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198615-60-9
Multi CAS
No
Molecular Formula
C14H20BNO4
Molecular Weight
277.130000
Exact Mass
277.148538
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)N
InChI
InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8H,16H2,1-5H3
InChIKey
JXPARROOLJVGGA-UHFFFAOYSA-N
Synonyms
methyl 2-AMINO-4-(4,4,5,5-TETRAmethyl-1,3,2-DIOXABOROLAN-2-YL)BENZOATE MFCD18384010 Benzoic acid, 2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester SCHEMBL15567450 JXPARROOLJVGGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.91
TPSA
70.78

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.45

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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