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CAS 101871-81-2 1-PHENYL-3-PROP-2-YN-1-YLUREA(WXC08393) molecular structure lightbox
CAS RN: 101871-81-2

1-PHENYL-3-PROP-2-YN-1-YLUREA(WXC08393)

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Batchno.20251216 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101871-81-2
  • Purity/Analytical Methods: >99.0%
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101871-81-2 / 1-phenyl-3-prop-2-ynylurea

1-phenyl-3-prop-2-yn-1-ylurea | 1-phenyl-3-(prop-2-yn-1-yl)urea | Urea, N-phenyl-N'-2-propyn-1-yl-

Standard CAS: 101871-81-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101871-81-2
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
C#CCNC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C10H10N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,11,12,13)
InChIKey
LPMOFOYPMBQANL-UHFFFAOYSA-N
Synonyms
1-phenyl-3-prop-2-yn-1-ylurea 1-phenyl-3-(prop-2-yn-1-yl)urea Urea, N-phenyl-N'-2-propyn-1-yl- 1-phenyl-3-prop-2-ynylurea MFCD11756585

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.3
TPSA
41.13

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1
Consensus LogP
1.24
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.76

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 (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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