2-Naphthalenepropanoic Acid, Α-Amino-, Hydrochloride (1:1), (Αs)-

CAS: 122745-12-4 | C13H14ClNO2

Loading 3D structure...

CAS Registry Number: 122745-12-4

Molecular Formula: C13H14ClNO2

Molecular Mass: 251.71 g/mol

2-Naphthalenepropanoic Acid, Α-Amino-, Hydrochloride (1:1), (Αs)-

2-Naphthalenepropanoic acid, α-amino-, hydrochloride (1:1), (αS)-

2-Naphthalenepropanoic acid, α-amino-, hydrochloride, (S)-

2-Naphthalenepropanoic acid, α-amino-, hydrochloride, (αS)-

(2S)-2-Amino-3-(naphthalen-2-yl)propanoic acid hydrochloride

Cl.N[C@@H](Cc1ccc2ccccc2c1)C(=O)O

InChI=1S/C13H13NO2.ClH/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7,12H,8,14H2,(H,15,16);1H/t12-;/m0./s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	251.71 g/mol	CAS Common Chemistry
	251.713 g/mol	RDKit
	251.071306368 g/mol	RDKit
Canonical SMILES	Cl.O=C(O)C(N)CC=1C=CC=2C=CC=CC2C1	CAS Common Chemistry
InChI	InChI=1S/C13H13NO2.ClH/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7,12H,8,14H2,(H,15,16);1H/t12-;/m0./s1	CAS Common Chemistry
InChI Key	InChIKey=QXEYSNIVQNSZGX-YDALLXLXSA-N	CAS Common Chemistry
Name	2-Naphthalenepropanoic acid, α-amino-, hydrochloride (1:1), (αS)-	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	63.32000000000001 Å²	RDKit
LogP	2.2159999999999997	RDKit
Molar Refractivity	70.51120000000003	RDKit