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CAS 1153907-60-8 4-CarboxyMethyl-piperazine-1-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 1153907-60-8

4-CarboxyMethyl-piperazine-1-carboxylic acid benzyl ester

  • Product code: SSC-015145
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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 1153907-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1153907-60-8 / 2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid

2-(4-((Benzyloxy)carbonyl)piperazin-1-yl)acetic acid | 2-{4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid | 2-(4-[(Benzyloxy)carbonyl]piperazin-1-yl)acetic acid

Standard CAS: 1153907-60-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1153907-60-8
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
C1CN(CCN1CC(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H18N2O4/c17-13(18)10-15-6-8-16(9-7-15)14(19)20-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18)
InChIKey
STKKSISOELEKGJ-UHFFFAOYSA-N
Synonyms
2-(4-((Benzyloxy)carbonyl)piperazin-1-yl)acetic acid 2-{4-[(benzyloxy)carbonyl]piperazin-1-yl}acetic acid 2-(4-[(Benzyloxy)carbonyl]piperazin-1-yl)acetic acid 2-[4-[(Benzyloxy)carbonyl]piperazin-1-yl]acetic acid RefChem:456120

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.28
TPSA
70.08

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
-1.3
Consensus LogP
0.21
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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