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CAS 1435467-29-0 (S,R)-BDTBIn-SaBOX molecular structure lightbox
CAS RN: 1435467-29-0

(S,R)-BDTBIn-SaBOX

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250601 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250402 1g In stock Shanghai Inquiry
Batchno.20250226 250mg In stock Shanghai Inquiry
  • Product code: SSC-054964
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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: ≥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 1435467-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1435467-29-0 / (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

Standard CAS: 1435467-29-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1435467-29-0
Multi CAS
No
Molecular Formula
C51H62N2O2
Molecular Weight
735.000000
Exact Mass
734.481129
SMILES
CC(C)(C)C1=CC(=CC(=C1)CC(CC2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)(C3=N[C@@H]4[C@H](O3)CC5=CC=CC=C45)C6=N[C@@H]7[C@H](O6)CC8=CC=CC=C78)C(C)(C)C
InChI
InChI=1S/C51H62N2O2/c1-47(2,3)35-21-31(22-36(27-35)48(4,5)6)29-51(45-52-43-39-19-15-13-17-33(39)25-41(43)54-45,46-53-44-40-20-16-14-18-34(40)26-42(44)55-46)30-32-23-37(49(7,8)9)28-38(24-32)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKey
WVVLVBHMBBXGQX-QHQGJXSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
24
Fraction Csp3
0.49
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
227.91
TPSA
43.18

LogP / Solubility

WLOGP
11.84
MLOGP
10.48
XLogP3
13.6
Consensus LogP
11.97
Log S (ESOL)
-11.78
Class (ESOL)
Insoluble
Log S (Ali)
-14.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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 (100%): 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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