(S)-3-amino-3-(4-methoxyphenyl)propanoic acid
Basic information
- CAS
131690-56-7- Standard SMILES
COc1ccc([C@@H](N)CC(=O)O)cc1- InChIKey
NYTANCDDCQVQHG-VIFPVBQESA-N- Molecular formula
- C10H13NO3
- Average molar mass
- 195.21 g/mol
- Monoisotopic mass
- 195.08954328
Names & identifiers
- Preferred name
- (S)-3-amino-3-(4-methoxyphenyl)propanoic acid
- IUPAC
- (3S)-3-amino-3-(4-methoxyphenyl)propanoic acid
- English name
- (S)-3-Amino-3-(4-methoxy-phenyl)-propionic acid
- Molecular formula
- C10H13NO3
- Molecular weight
- 195.22
Names & synonyms
131690-56-7(S)-3-amino-3-(4-methoxyphenyl)propanoic acid(s)-3-amino-3-(4-methoxy-phenyl)-propionic acid(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid(S)-beta-(p-methoxyphenyl)alanineMFCD04113698h-beta-phe(4-ome)-oh(s)-3-amino-3-(4-methoxyphenyl)propionic acidh-d-phg(4-ome)-(c*ch2)ohBENZENEPROPANOIC ACID, BETA-AMINO-4-METHOXY-, (BETAS)-(s)-b-(p-methoxyphenyl)-b-alanineEU-0066634
Show more names
H-b-Phe(4-OMe)-OHS-4-MeO-PHAAlbb-006622ZERO/001586BAS 00122362Oprea1_765698Oprea1_156707TimTec1_004269
(S)-3-Amino-3-(4-methoxyphenyl)propanoicacids-3-amino-3-(4-methoxy-phenyl)-propionic acidH-|A-Phe(4-OMe)-OH573388_ALDRICHSCHEMBL7104579H-(S)-beta-Phe(4-MeO)-OHAKOS016843044(s)-3-(p-methoxyphenyl)-beta-alanine
Database identifiers
- CAS
131690-56-7- PubChem CID
- 684097
- EC Number
- 676-027-2
- Nikkaji
- J353.127I
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 356.4 · 356.4±37.0 °C(Predicted)
- Density
- 1.206 · 1.206±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.74 · 3.74±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
- InChIKey
- NYTANCDDCQVQHG-UHFFFAOYSA-N
- SMILES
- C1(=CC=C(OC)C=C1)C(N)CC(=O)O
- CAS DataBase Reference
- 131690 · 131690-56-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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