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CAS 154-93-8 Carmustine molecular structure lightbox
CAS RN: 154-93-8

Carmustine

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  • Product code: ICTC2634
  • Purity/Analytical Methods: >98.0%(HPLC)
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154-93-8 / 1,3-bis(2-chloroethyl)-1-nitrosourea

Standard CAS: 154-93-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
154-93-8
Multi CAS
No
Molecular Formula
C5H9Cl2N3O2
Molecular Weight
214.050000
Exact Mass
213.007182
SMILES
C(CCl)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChIKey
DLGOEMSEDOSKAD-UHFFFAOYSA-N

Physical Properties

Melting Point
86 to 90 °F (NTP, 1992) 31 °C
Physical Description
1,3-bis(2-chloroethyl)-1-nitrosourea is an orange-yellow solid. (NTP, 1992) Solid
Appearance
Light yellow powder Light yellow powder that melts to an oily liquid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992) 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
12
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.34
TPSA
61.77

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-3.2

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)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H350 (97.6%): May cause cancer [Danger Carcinogenicity] H360 (97.6%): May damage fertility or the unborn child [Danger Reproductive toxicity] H300: Fatal if swallowed [Danger Acute toxicity, oral] H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 P203, P260, P264, P270, P280, P301+P316, P308+P316, P318, P319, P321, P330, P405, and P501

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