3-Amino-2-benzylpropanoic acid
Basic information
- CAS
95598-13-3- Standard SMILES
NCC(Cc1ccccc1)C(=O)O- InChIKey
DJYVEBBGKNAHKE-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 3-Amino-2-benzylpropanoic acid
- IUPAC
- 2-(aminomethyl)-3-phenylpropanoic acid
- English name
- 2-Aminomethyl-3-phenyl-propionic acid
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
95598-13-33-amino-2-benzylpropanoic acidDTXSID90298934RefChem:276350DTXCID302500712-(Aminomethyl)-3-phenylpropionic Acid2-AMINOMETHYL-3-PHENYL-PROPIONIc acid2-(aminomethyl)-3-phenylpropanoic acid2-Aminomethyl-3-phenylpropionic acidMFCD015496773-AMINO-2-BENZYLPROPIONIC ACIDNSC127007
Show more names
RARECHEM AK HD C020rac 3-Amino-2-benzyl-propionic ac2-(Aminomethyl)-3-phenylpropionic2-(aminomethyl)Benzenepropanoic acid(+/-)-α-benzyl-β-aminopropionic acida-(AMinoMethyl)-benzenepropanoic acid3-Amino-2-(phenylmethyl)propanoic acidBenzenepropanoic acid, α-(aminomethyl)-
Oprea1_876232(R)-2-AMINOMETHYL-3-PHENYL-PROPIONIC ACIDSCHEMBL558159DJYVEBBGKNAHKE-UHFFFAOYSA-NVDA598132-(Aminomethyl)-3-phenylpropionicAcidAKOS009269475AB09206
Database identifiers
- CAS
95598-13-3- PubChem CID
- 277939
- DTXSID
DTXSID90298934- Nikkaji
- J398.901A
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Melting point
- 128 °C · 128 °C(Solv: chloroform (67-66-3))
- Boiling point
- 327.3 · 327.3±35.0 °C(Predicted)
- Density
- 1.164 · 1.164±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.65 · 3.65±0.16(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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