(3R)-3-azaniumyl-4-pyridin-4-ylbutanoate
Basic information
- CAS
269396-67-0- Standard SMILES
[NH3+][C@@H](CC(=O)[O-])Cc1ccncc1- InChIKey
HPMMXBBRJNNDBV-MRVPVSSYSA-N- Molecular formula
- C9H12N2O2
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.08987763
Names & identifiers
- Preferred name
- (3R)-3-azaniumyl-4-pyridin-4-ylbutanoate
- IUPAC
- (3R)-3-azaniumyl-4-pyridin-4-ylbutanoate
- English name
- (R)-3-Amino-4-(4-pyridyl)-butyric acid-2HCl
- Molecular formula
- C9H12N2O2
- Molecular weight
- 180.2
Names & synonyms
H-D-b-HoAla(4-pyridyl)-OH·2HClH-D-ALA(4-PYRI)-(C*CH2)OH 2HCLH-D-BETA-HOALA(4-PYRIDYL)-OH 2HCLR-3-Amino-4-(4-pyridyl)butyric acid(R)-3-Amino-4-(4-pyridyl)-butyricacidHCl4-Pyridinebutanoic acid, β-amino-, (βR)-(R)-3-AMINO-4-(PYRIDIN-4-YL)BUTANOIC ACID(R)-3-Amino-4-(4-pyridyl)-butyric acid-2HClD-BETA-HOMO(4-PYRIDYL)ALANINE DIHYDROCHLORIDE(4-PYRIDYL)-D-BETA-HOMOALANINE DIHYDROCHLORIDE
Database identifiers
- CAS
269396-67-0- PubChem CID
- 7009799
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 365.355 · 365.355±32.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.62 · 3.620±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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