Basic information
- CAS
857-95-4- Standard SMILES
NC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O- InChIKey
IDJLCKJFVNGXOP-UHFFFAOYSA-N- Molecular formula
- C19H22Cl2N2O3
- Average molar mass
- 397.3 g/mol
- Monoisotopic mass
- 396.100748
Overview
Russian drug; RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Phentyrin
- IUPAC
- 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
- English name
- 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
- Molecular formula
- C19H22Cl2N2O3
- Molecular weight
- 397.3
Names & synonyms
Phentyrin857-95-4Fentirin4-(4-Bis(2-chloroethyl)aminophenoxy)phenylalanineK0U76Q07UIDL-Tyrosine, O-(4-(bis(2-chloroethyl)amino)phenyl)-ALANINE, 3-(p-(p-(BIS(2-CHLOROETHYL)AMINO)PHENOXY)PHENYL)-, DL-RefChem:172927O-4-di(2-(chloroethyl)aminophenyl)-D,L-tyrosineFenitirin2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acidO-(4-(Bis(2-chloroethyl)amino)phenyl)-DL-tyrosine
Show more names
Tyrosine, O-[4-[bis(2-chloroethyl)amino]phenyl]-2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propionic acid2-azanyl-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
UNII-K0U76Q07UITyrosine,O-[4-[bis(2-chloroethyl)amino]phenyl]-orb1695681DTXSID701006294AKOS040753523O-{4-[Bis(2-chloroethyl)amino]phenyl}tyrosineT34014Q27281789
Database identifiers
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 75.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 159 · 159-160 °C (decomp)
- Boiling point
- 562.883 · 562.883±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.3481 · 1.3481 (rough estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- pka
- 2.214 · 2.214±0.10(predicted)
- FDA UNII
- 0 U76Q07UI · K0U76Q07UI
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 620 mg/kg FATOAO 43,100,80
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
- LD50 orl-rat: 620 mg/kg FATOAO 43,100,80
Chemistry & industry
Suppliers4 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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