(R)-(+)-Indoline-2-carboxylic acid
Properties
- Molecular formula
- C9H9NO2
- Molar mass
- 163.18 g/mol
- Exact mass
- 163.0633 Da
- logP
- 1.11Crippen estimate
- Polar surface area
- 49.3 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 1
- Stereocentres
- Rin SMILES atom order
Hazards
Warning
- H317 May cause an allergic skin reaction100% of notifiers
- H361 Suspected of damaging fertility or the unborn child100% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure11.1% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, P501
Identifiers
CAS number
98167-06-7SMILES
C1[C@@H](NC2=CC=CC=C21)C(=O)OInChIKey
QNRXNRGSOJZINA-MRVPVSSYSA-NInChI
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m1/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.00 (dd, J = 7.7, 1.6 Hz, 1H), 6.97 (td, J = 7.7, 1.6 Hz, 1H), 6.62 (td, J = 7.7, 1.6 Hz, 1H), 6.50 (dd, J = 7.7, 1.6 Hz, 1H), 4.87 (t, J = 7.0 Hz, 1H), 3.70 (d, J = 7.0 Hz, 2H), 3.60 (br s, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 148.7, 128.5, 128.0, 126.3, 117.0, 112.2, 63.2, 34.6.[M + H]+
[M + H]+ Calcd for C9H10NO2 164.0706[M + Na]+
[M + Na]+ Calcd for C9H9NNaO2 186.0525[M − H]−
[M − H]− Calcd for C9H8NO2 162.0561Elemental analysis
Anal. Calcd for C9H9NO2: C, 66.25; H, 5.56; N, 8.58.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- Indoline-2-carboxylic acid, (R)-
Work with (R)-(+)-Indoline-2-carboxylic acid
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
(3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-961 % similar
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-161 % similar
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-861 % similar
1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-856 % similar
2-Indancarboxylic acid25177-85-953 % similar
N-Acetyl-2-fluoro-3-phenyl-DL-alanine66574-84-349 % similar
N-Formyl-L-phenylalanine13200-85-645 % similar
2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-945 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.