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CAS 113451-59-5 (1S,4S)-2-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANE molecular structure lightbox
CAS RN: 113451-59-5

(1S,4S)-2-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250413 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-013576
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >98%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113451-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Shanghai Inquiry
5g >98% 5 In Stock Shenzhen Inquiry
10g >98% 5 In Stock Beijing Inquiry
25g >98% 5 In Stock Shenzhen Inquiry
100g >98% 5 In Stock Shanghai Inquiry
500g >98% 0 Out of Stock Beijing Inquiry

113451-59-5 / tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

(1S,4S)-tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | (1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate | RefChem:394209

Standard CAS: 113451-59-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113451-59-5
Multi CAS
Yes
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKey
UXAWXZDXVOYLII-YUMQZZPRSA-N
Synonyms
(1S,4S)-tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate RefChem:394209 946-616-1 Tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.14
TPSA
41.57

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.7
Consensus LogP
0.84
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.24

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (37.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (37.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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