1-Amino-7-(bis(2-chloroethyl)amino)-1,2,3,4-tetrahydro-1-naphthoic acid
Basic information
- CAS
5591-50-4- Standard SMILES
NC1(C(=O)O)CCCc2ccc(N(CCCl)CCCl)cc21- InChIKey
YZYCOKZOWIFJQP-UHFFFAOYSA-N- Molecular formula
- C15H20Cl2N2O2
- Average molar mass
- 331.2 g/mol
- Monoisotopic mass
- 330.0901833
Names & identifiers
- Preferred name
- 1-Amino-7-(bis(2-chloroethyl)amino)-1,2,3,4-tetrahydro-1-naphthoic acid
- IUPAC
- 1-amino-7-[bis(2-chloroethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
Names & synonyms
CB 1723MLS0026934055591-50-4NIOSH/QL2306000QL230600001-Amino-7-(bis(2-chloroethyl)amino)-1,2,3,4-tetrahydro-1-naphthoic acid1-Naphthoic acid, 1,2,3,4-tetrahydro-1-amino-7-(bis(2-chloroethyl)amino)-1-amino-7-[bis(2-chloroethyl)amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acidNCIOpen2_008047CHEMBL1724223SCHEMBL22852453DTXSID30289669
Show more names
HMS3079F14NSC62661NSC-62661NSC2404951-Naphthoic acid,2,3,4-tetrahydro-NSC-240495SMR0015593601-Naphthalenecarboxylic acid,2,3,4-tetrahydro-
Database identifiers
- CAS
5591-50-4- PubChem CID
- 247663
- DTXSID
DTXSID30289669- ChEMBL
CHEMBL1724223
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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