Basic information
- CAS
38358-06-4- Standard SMILES
O=C(Cc1ccc(N(CCCl)CCCl)cc1)OCC(O)COC(=O)Cc1ccc(N(CCCl)CCCl)cc1- InChIKey
TUMJLXBPWBHUJA-UHFFFAOYSA-N- Molecular formula
- C27H34Cl4N2O5
- Average molar mass
- 608.4 g/mol
- Monoisotopic mass
- 606.122183
Names & identifiers
- Preferred name
- Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-, 2-hydroxy-1,3-propanediyl ester
- IUPAC
- [3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-2-hydroxypropyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
- English name
- Bis[p-[bis(2-chloroethyl)amino]phenylacetic acid]2-hydroxy-1,3-propanediyl ester
- Molecular formula
- C27H34Cl4N2O5
- Molecular weight
- 608.38
Names & synonyms
38358-06-4Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-, 2-hydroxy-1,3-propanediyl esterUB6BZ70CQUNSC-130680(p-(Bis(2-chloroethyl)amino)phenyl)acetic acid 2-hydroxy-1,3-propanediyl esterBis(p-(bis(2-chloroethyl)amino)phenylacetic ACID)2-hydroxy-1,3-propanediyl esterBenzeneacetic acid, 4-(bis(2-chloroethyl)amino)-, 2-hydroxy-1,3-propanediyl ester[3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-2-hydroxypropyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetateUNII-UB6BZ70CQUNSC 130680BRN 2798039(3-(2-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)ACETYL)OXY-2-HYDROXYPROPYL) 2-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)ACETATE
Show more names
Bis[p-[bis(2-chloroethyl)amino]phenylacetic acid]2-hydroxy-1,3-propanediyl esterBenzeneacetic acid, 4-[bis(2-chloroethyl)amino]-, 2-hydroxy-1,3-propanediyl ester (9CI)
NSC130680J79.190CGlycerol-1,3-di-p-(N,N'-bis(2-chloroethyl)amino)phenyl acetateDTXSID90191714DB-225328Q272909922-Hydroxypropane-1,3-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate)GLYCEROL-1,3-DI-P-(N,N'-BIS(2-CHLOROETHYL)AMINO)-PHENYL ACETATE
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 20
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Boiling point
- 732 · 732.0±60.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- pka
- 12.62 · 12.62±0.20(Predicted)
- FDA UNII
- 6 BZ70CQU · UB6BZ70CQU
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…