Methyl 4-aminobenzenebutanoate

HCID 88628

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Basic information

CAS: 20637-09-6
Standard SMILES: COC(=O)CCCc1ccc(N)cc1
InChIKey: CLKHQWJXESOLCJ-UHFFFAOYSA-N
Molecular formula: C11H15NO2
Average molar mass: 193.24 g/mol
Monoisotopic mass: 193.11027872

Names & identifiers

Preferred name: Methyl 4-aminobenzenebutanoate
IUPAC: methyl 4-(4-aminophenyl)butanoate
English name: Methyl 4-(4-aminophenyl)butanoate
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

20637-09-6Methyl 4-(4-aminophenyl)butyrateMethyl 4-aminobenzenebutanoateU2SY2RCB57DTXSID40174673RefChem:1089460DTXCID0097164243-933-0Methyl 4-(4-aminophenyl)butanoateBenzenebutanoic acid, 4-amino-, methyl esterMFCD073667534-(4-Aminophenyl)butanoic acid methyl ester

Show more names

Methyl 4-(4-Aminopheny)Butanoate4-aminophenylbutyricacidmethylester4-(4-Aminophenyl)butyricacidmethylester4-Aminobenzenebutyric acid methyl esterp-Aminobenzenebutanoic acid methyl ester

Butyric acid, 4-(p-aminophenyl)-, methyl estermethyl 4-(4-aminophenyl)butyarteEINECS 243-933-0methyl 4-p-aminophenylbutyrateSCHEMBL1351101SCHEMBL15154017Methyl 4-(p-aminophenyl)butyrateMethyl-4-(4-aminophenyl)-butanoate

Database identifiers

CAS: 20637-09-6
PubChem CID: 88628
DTXSID: DTXSID40174673
UNII: U2SY2RCB57
EC Number: 243-933-0
Nikkaji: J82.989G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 42 °C · 42 °C(Solv: ligroine (8032-32-4))
Boiling point: 323.9 · 323.9±25.0 °C(Predicted)
Density: 1.088 · 1.088±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 4.83 · 4.83±0.10(Predicted)
Appearance: 42 °C · Brown to dark brown 42°C Liquid
InChI: InChI=1S/C11H15NO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3
InChIKey: CLKHQWJXESOLCJ-UHFFFAOYSA-N
SMILES: C1(CCCC(OC)=O)=CC=C(N)C=C1
NIST Chemistry Reference: 4 · 4-(4-Aminophenyl)butanoic acid methyl ester(20637-09-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2922498590 · 2922498590

Safety & regulation

Safety data

hs_code: 2922498590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 4-(4-Aminophenyl)butanoate is used in the synthesis of derivative of chlorambucil, a selective anti-cancer drug toward chondrosarcoma that would concentrate in this malignant cartilaginous tissue.