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CAS 1212373-01-7 BOC-3-EXO-AMINOBICYCLO[2.2.1]HEPTANE-2-EXO-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1212373-01-7

BOC-3-EXO-AMINOBICYCLO[2.2.1]HEPTANE-2-EXO-CARBOXYLIC ACID

  • Product code: SSC-023037
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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: 0.1g, 0.25g, 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 1212373-01-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

1212373-01-7 / (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

Boc-3-exo-aminobicyclo[2.2.1]-heptane-2-exo-carboxylic acid | 3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid | 3-[(tert-butoxycarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

Standard CAS: 1212373-01-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212373-01-7
Multi CAS
Yes
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKey
BWIMUIWFDXMFLE-JLIMGVALSA-N
Synonyms
Boc-3-exo-aminobicyclo[2.2.1]-heptane-2-exo-carboxylic acid 3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid 3-[(tert-butoxycarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid 3-(tert-butoxycarbonylamino)norbornane-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.11
TPSA
75.63

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2.4
Consensus LogP
2.06
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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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