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CAS 1024010-90-9 (1R,4R)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane molecular structure lightbox
CAS RN: 1024010-90-9

(1R,4R)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 500mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-003679
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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

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Recorded sizes, purity and stock details for CAS 1024010-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1024010-90-9 / (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride

(1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane | (1S,4S)-rel-2-Benzyl-2,5-Diaza-bicyclo[2.2.1]heptane | MFCD09028104

Standard CAS: 1024010-90-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1024010-90-9
Multi CAS
Yes
Molecular Formula
C12H18Cl2N2
Molecular Weight
261.190000
Exact Mass
260.084704
SMILES
C1[C@@H]2CN[C@H]1CN2CC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C12H16N2.2ClH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;;/h1-5,11-13H,6-9H2;2*1H/t11-,12-;;/m1../s1
InChIKey
LQADNDJRIUBIRR-MBORUXJMSA-N
Synonyms
(1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane (1S,4S)-rel-2-Benzyl-2,5-Diaza-bicyclo[2.2.1]heptane MFCD09028104 (1R,4R)-2-Benzyl-2,5-diazabicyclo-[2.2.1]heptane dihydrochloride SCHEMBL1367956

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.54
TPSA
15.27

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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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