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CAS 120539-91-5 N-Carbobenzoxypropargylamine molecular structure lightbox
CAS RN: 120539-91-5

N-Carbobenzoxypropargylamine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 200mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-021560
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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: 25g
  • 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 120539-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

120539-91-5 / benzyl N-prop-2-ynylcarbamate

Benzyl prop-2-yn-1-ylcarbamate | DTXSID20456565 | RefChem:328703

Standard CAS: 120539-91-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120539-91-5
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
C#CCNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H11NO2/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,12,13)
InChIKey
SVBHWCDDVMKYTN-UHFFFAOYSA-N
Synonyms
Benzyl prop-2-yn-1-ylcarbamate DTXSID20456565 RefChem:328703 DTXCID10407384 836-215-9

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.46
TPSA
38.33

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.8
Consensus LogP
1.57
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (33.3%): 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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