Benzenepentanoic acid, 4-(bis(2-chloroethyl)amino)-
Basic information
- CAS
64508-90-3- Standard SMILES
O=C(O)CCCCc1ccc(N(CCCl)CCCl)cc1- InChIKey
YQMOTGVJXOHLKM-UHFFFAOYSA-N- Molecular formula
- C15H21Cl2NO2
- Average molar mass
- 318.2 g/mol
- Monoisotopic mass
- 317.0949343
Names & identifiers
- Preferred name
- Benzenepentanoic acid, 4-(bis(2-chloroethyl)amino)-
- IUPAC
- 5-[4-[bis(2-chloroethyl)amino]phenyl]pentanoic acid
- English name
- 5-[p-[Bis(2-chloroethyl)amino]phenyl]valeric acid
- Molecular formula
- C15H21Cl2NO2
- Molecular weight
- 318.24
Names & synonyms
CB 135664508-90-35-(4-Bis(2-chloroethyl)aminophenyl)pentanoic acidBRN 3375210Benzenepentanoic acid, 4-[bis(2-chloroethyl)amino]-p-N,N-Di-(2-chloroethyl)aminophenylvaleric acid4-(Bis(2-chloroethyl)amino)benzenepentanoic acid5-(p-(Bis(2-chloroethyl)amino)phenyl)valeric acidDTXSID702147784-14-00-01738 (Beilstein Handbook Reference)Benzenepentanoic acid, 4-(bis(2-chloroethyl)amino)-NSC 74747
Show more names
CB-13565-[p-[Bis(2-chloroethyl)amino]phenyl]valeric acid
Valeric acid, 5-(p-(bis(2-chloroethyl)amino)phenyl)-4-[Bis(2-chloroethyl)amino]benzenepentanoic acidRefChem:325063DTXCID00137269Benzenepentanoic acid, 4-(bis(2-chloroethyl)amino)-(9CI)NSC-74747TDC9VU3T9LNCIOpen2_009265
Database identifiers
- CAS
64508-90-3- PubChem CID
- 96446
- DTXSID
DTXSID70214778- UNII
- TDC9VU3T9L
- Nikkaji
- J68.341H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Density
- 1.2304 · 1.2304 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Toxicity
- 5 mmol/L · sln-dmg-par 5 mmol/L GENRA8 1,173,60
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- sln-dmg-par 5 mmol/L GENRA8 1,173,60
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…