3-Amino-3-(4-tert-butylphenyl)propanoic acid
Basic information
- CAS
282524-82-7- Standard SMILES
CC(C)(C)c1ccc(C(N)CC(=O)O)cc1- InChIKey
QVTSIUCKEVJNGO-UHFFFAOYSA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Names & identifiers
- Preferred name
- 3-Amino-3-(4-tert-butylphenyl)propanoic acid
- IUPAC
- 3-amino-3-(4-tert-butylphenyl)propanoic acid
- English name
- 3-Amino-3-(4-tert-butyl-phenyl)-propionic acid
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
282524-82-73-amino-3-(4-tert-butylphenyl)propanoic acid3-Amino-3-[4-(tert-butyl)phenyl]propanoic acidMFCD021530193-AMINO-3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID3-Amino-3-(4-(tert-butyl)phenyl)propanoic acid3-Amino-3-[4-(tert-butyl)phenyl]propionic Acid(3R)-3-AMINO-3-[4-(TERT-BUTYL)PHENYL]PROPANOIC ACID(3S)-3-AMINO-3-[4-(TERT-BUTYL)PHENYL]PROPANOIC ACIDSCHEMBL28204991DTXSID80344277QVTSIUCKEVJNGO-UHFFFAOYSA-N
Show more names
RARECHEM AK HD C0093-AMINO-3-(4-TERT-BUTANEPHENYL)PROPANOIC ACIDBenzenepropanoic acid, β-amino-4-(1,1-dimethylethyl)-
HMS5172M16SBB002472STK663931AKOS000194212AKOS016045553AB10945AB29684AB29687
Database identifiers
- CAS
282524-82-7- PubChem CID
- 595659
- DTXSID
DTXSID80344277
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 240 · 240-242°C
- Boiling point
- 352.2 · 352.2±30.0 °C(Predicted)
- Density
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- pka
- 3.72 · 3.72±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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