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CAS 1082042-29-2 1-Boc-4-Methoxy-4-Carbocylic acid molecular structure lightbox
CAS RN: 1082042-29-2

1-Boc-4-Methoxy-4-Carbocylic acid

  • Product code: SSC-009464
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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 1082042-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Beijing Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1082042-29-2 / 4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

1-[(tert-butoxy)carbonyl]-4-methoxypiperidine-4-carboxylic acid | 1-((tert-butoxy)carbonyl)-4-methoxypiperidine-4-carboxylic acid | RefChem:419080

Standard CAS: 1082042-29-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1082042-29-2
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)OC
InChI
InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-12(17-4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKey
JPZJLASWSZCENI-UHFFFAOYSA-N
Synonyms
1-[(tert-butoxy)carbonyl]-4-methoxypiperidine-4-carboxylic acid 1-((tert-butoxy)carbonyl)-4-methoxypiperidine-4-carboxylic acid RefChem:419080 838-919-1 1-Boc-4-Methoxy-4-Carbocylic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.42
TPSA
76.07

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
0.9
Consensus LogP
1.24
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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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