[email protected]
CAS 1002727-88-9 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)chroman molecular structure lightbox
CAS RN: 1002727-88-9

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)chroman

  • Product code: SSC-000703
GET A QUOTE
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
Request Bulk Quote

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 1002727-88-9
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

1002727-88-9 / 2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman | 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:454616

Standard CAS: 1002727-88-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002727-88-9
Multi CAS
No
Molecular Formula
C15H21BO3
Molecular Weight
260.140000
Exact Mass
260.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OCCC3
InChI
InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10H,5-6,9H2,1-4H3
InChIKey
NDSHAELUPJMEBM-UHFFFAOYSA-N
Synonyms
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:454616 805-123-0 2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
75.97
TPSA
27.69

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.31
Consensus LogP
2.22
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-2.67

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): 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

Customers Also Viewed

Get In Touch

Contact Us