4-bis(2-hydroxyethyl)amino-L-phenylalanine

HCID 155704

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Basic information

CAS: 72143-20-5
Standard SMILES: N[C@@H](Cc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIKey: WHGUXSYETMNGJA-LBPRGKRZSA-N
Molecular formula: C13H20N2O4
Average molar mass: 268.31 g/mol
Monoisotopic mass: 268.14230712

Overview

Dihydroxymelphalan is a phenylalanine derivative.

Names & identifiers

Preferred name: 4-bis(2-hydroxyethyl)amino-L-phenylalanine
IUPAC: (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
English name: Dihydroxy Melphatalan
Molecular formula: C13H20N2O4
Molecular weight: 268.31

Names & synonyms

72143-20-54-Bis(2-hydroxyethyl)amino-L-phenylalanine4-(Bis(2-hydroxyethyl)amino)-L-phenylalanineFB8B9189664-[Bis(2-hydroxyethyl)amino]-L-phenylalanineDTXSID00222467L-Phenylalanine, 4-(bis(2-hydroxyethyl)amino)-RefChem:912382DTXCID00144958Dihydroxy MelphalanDihydroxymelphalanMELPHALAN EP IMPURITY A

Show more names

Mephalan EP Impurity AMelphalan EP lmpurity AMelphalan Impurity I HClMelphalan EP Impurity A HClDihydroxy melphalan-d4 (Rac)Melphalan Impurity 1(Melphalan EP Impurity A)

Dihydroxy Melphatalan(2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid(S)-2-Amino-3-(4-(bis(2-hydroxyethyl)amino)phenyl)propanoic acid18316-80-8(2S)-2-AMINO-3-{4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL}PROPANOIC ACIDUNII-FB8B9189664-[Bis(2-hydroxyethyl)amino]-L-phenylalanine; 3-[p-[bis(2-hydroxyethyl)amino]phenyl]alanine, Melphalan ImpurityPhenylalanine, 4-[bis(2-hydroxyethyl)amino]-

Database identifiers

CAS: 72143-20-5
PubChem CID: 155704
DTXSID: DTXSID00222467
ChEMBL: CHEMBL3544512
ChEBI: CHEBI:193441
UNII: FB8B918966
Nikkaji: J697.527E

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 107 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 261

Physicochemical properties

Boiling point: 519.6 · 519.6±50.0 °C(Predicted)
Density: 1.318 · 1.318±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Methanol (Slightly), Water (Slightly)
pka: 2.12 · 2.12±0.10(Predicted)
form: Solid
color: Orange to Brown
InChI: InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1
InChIKey: WHGUXSYETMNGJA-LBPRGKRZSA-N
SMILES: C(O)(=O)[C@H](CC1=CC=C(N(CCO)CCO)C=C1)N
FDA UNII: 8 B918966 · FB8B918966
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501

Chemistry & industry

Applications

UsesDihydroxy Melphatalan is an analogue of Melphalan (M216900), an antineoplastic.

Suppliers46 total

济南百隆化学有限公司[email protected] · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Additional notes

DefinitionChEBI: Dihydroxymelphalan is a phenylalanine derivative.

Related reactions

1 records

New reaction record

HRID 2038583As productuspto-grants-2013_11

Compound notes

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