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CAS 689-11-2 N-sec-Butylurea molecular structure lightbox
CAS RN: 689-11-2

N-sec-Butylurea

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250904 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shandong, Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS689-11-2
  • Purity/Analytical Methods: >99.0%
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689-11-2 / butylurea

Standard CAS: 689-11-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
689-11-2
Multi CAS
Yes
Molecular Formula
C5H12N2O
Molecular Weight
116.160000
Exact Mass
116.094963
InChI
InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKey
CNWSQCLBDWYLAN-UHFFFAOYSA-N

Physical Properties

Melting Point
205 °F (NTP, 1992) 96 °C
Physical Description
N-butylurea is an odorless white solid. (NTP, 1992) White odorless solid; [Hawley]
Appearance
TABLETS FROM WATER; NEEDLES FROM BENZENE WHITE SOLID
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
32.49
TPSA
55.12

LogP / Solubility

WLOGP
0.45
MLOGP
0.39
XLogP3
0.4
Consensus LogP
0.41
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
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)
-3.11

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

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