N-Benzyl-3,3'-iminodipropionic Acid
Basic information
- CAS
6405-28-3- Standard SMILES
O=C(O)CCN(CCC(=O)O)Cc1ccccc1- InChIKey
KSTIKMRBVZTNLX-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- N-Benzyl-3,3'-iminodipropionic Acid
- IUPAC
- 3-[benzyl(2-carboxyethyl)amino]propanoic acid
- English name
- N-Benzyl-3,3'-iMinodipropionic Acid
- Molecular formula
- C13H17NO4
- Molecular weight
- 251.28
Names & synonyms
N-Benzyl-3,3'-iminodipropionic AcidRefChem:829148805-757-86405-28-33-[benzyl(2-carboxyethyl)amino]propanoic acid3,3'-(Benzylazanediyl)dipropanoic acidMFCD163275423,3'-(Benzylazanediyl)dipropionic acidbenzyliminodipropionic acidB3826SCHEMBL801660DTXSID30719951
Show more names
RMA-536N-benzyliminodipropionic acid3,3'-(Benzylimino)dipropanoic acidN-Benzyl-3,3'-iminodipropionic Acid >N-Benzyl-3,3'-iminodipropionic Acidβ-Alanine, N-(2-carboxyethyl)-N-(phenylmethyl)-N-Benzyl-3,3′-iminodipropionic Acid, CAS 6405-28-3
3,3'-(Benzylazanediyl)dipropanoicacidAKOS027252995AS-62256SY055173CS-0322740D89035F842440N-Benzyl-3,3 inverted exclamation mark -iminodipropionic Acid
Database identifiers
- CAS
6405-28-3- PubChem CID
- 56973687
- DTXSID
DTXSID30719951- EC Number
- 805-757-8
- Nikkaji
- J2.047.442D
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 157 to · 157.0 to 161.0 °C
- Boiling point
- 445.1 · 445.1±35.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly, Sonicated), Water (Slightly, Sonicated)
- form
- Solid
- pka
- 3.31 · 3.31±0.14(Predicted)
- color
- White to Off-White
- InChIKey
- KSTIKMRBVZTNLX-UHFFFAOYSA-N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- HS Code
- 2922.49 · 2922.49.3700
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2922.49.3700
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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