Chemical Properties of Uracil Mustard (CAS 66-75-1)

InChI

InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

InChI Key

IDPUKCWIGUEADI-UHFFFAOYSA-N

Formula

SMILES

O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1

Molecular Weight¹

252.10

CAS

66-75-1

Other Names

2,4(1H,3H)-Pyrimidinedione, 5-[bis(2-chloroethyl)amino]-
Uracil, 5-[bis(2-chloroethyl)amino]-
Aminouracil mustard
Chlorethaminacil
Demethyldopan
Desmethyldopan
ENT 50439
Nordopan
NSC-34462
U-8344
Uracillost
Uracilmostaza
Uramustin
Uramustine
2,6-Dihydroxy-5-[bis(2-chloroethyl)amino]pyrimidine
5-[Bis(2-chloroethyl)amino]uracil
5-[Di(«beta»-chloroethyl)amino]uracil
CB-4835
NCI-C04820
SK-19849
Uracil nitrogen mustard
5-(Bis(2-chlorethyl)amino)-2,4(1H,3H)pyrimidinedione
5-(Di(2-chloroethyl)amino)uracil
5-(Bis(2-chloroethyl)amino)-2,4(1H,3H)pyrimidinedione
5-N,N-Bis(2-chloroethyl)aminouracil
Rcra waste number U237

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.7372		Relay (1.0) Calculated Property
Δ_fG°	-16.17	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-314.80	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	116.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.64		Relay (1.0) Calculated Property
logP_oct/wat	-0.617		Crippen Calculated Property
McVol	165.980	ml/mol	McGowan Calculated Property
P_c	3525.15	kPa	Relay (1.0-beta) Calculated Property
T_boil	627.03	K	Relay (1.0) Calculated Property
T_c	901.41	K	Relay (1.0) Calculated Property
T_fus	428.08	K	Relay (1.0) Calculated Property
V_c	0.552	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Uridine, 2',3',5'-tris-O-(trimethylsilyl)-.

Uridine, 2',3',5'-tris(O-TBDMSi).

(-)-(5)-Bromouridine.

2'-Deoxyuridine, bis(trimethylsilyl) deriv..

2'-Deoxyuridine, 3',5'-bis(O-TMSi).

Thymidine, 3'-O-TFA, 5'-O-TBDMS.

pimaricin.

5-methyluridine, 2',3',5'-tris(O-TMSi).

Thymidine, 3'-O-TBDMS, 5'-O-TMS.

Uridine, 2',5'-bis-O-TBDMS.

Thymidine, 3'-O-TMS, 5'-O-TBDMS.

5-Methyluridine, tris(trimethylsilyl) deriv..

Uridine, 2'-O-TBDMS.

Thymidine, 3',5'-bis(O-TBDMSi).

Uridine, 5'-O-TBDMS.

Find more compounds similar to Uracil Mustard.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Crippen Method
McGowan Method
NIST Webbook

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