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CAS 13010-47-4 Lomustine molecular structure lightbox
CAS RN: 13010-47-4

Lomustine

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7 package records7 with current stock1 grade group
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Batchno.20251002 100mg In stock Shanghai Inquiry
Batchno.20260403 10g In stock Shanghai Inquiry
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Batchno.20260412 50mg In stock Shanghai, Shenzhen Inquiry
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  • Product code: ICTL0251
  • Purity/Analytical Methods: >98.0%(HPLC)
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13010-47-4 / 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Standard CAS: 13010-47-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13010-47-4
Multi CAS
No
Molecular Formula
C9H16ClN3O2
Molecular Weight
233.690000
Exact Mass
233.093105
SMILES
C1CCC(CC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey
GQYIWUVLTXOXAJ-UHFFFAOYSA-N

Physical Properties

Melting Point
88-90 °C 90 °C 88 - 90 °C
Physical Description
Solid
Appearance
Solid Yellow powder
State
Solid
Storage Conditions
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: -20 °C. Light sensitive. PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.63
TPSA
61.77

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.34
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-2.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H228 (34.4%): Flammable solid [Danger Flammable solids] H242 (34.4%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H340 (39.1%): May cause genetic defects [Danger Germ cell mutagenicity] H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P210, P234, P235, P240, P241, P260, P264, P270, P280, P301+P316, P308+P316, P318, P319, P321, P330, P370+P378, P403, P405, P410, P411, P420, and P501 P203, P260, P264, P270, P280, P301+P316, P308+P316, P318, P319, P321, P330, P405, and P501
DOT ID (UN/NA Number)
2811

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