(3S)-1H,2H,3H,4H,9H-Pyrido(3,4-b)indole-3-carboxylic acid

C₁₂H₁₂N₂O₂CAS 42438-90-4216.24 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₂H₁₂N₂O₂
Molar mass: 216.24 g/mol
Exact mass: 216.0899 Da
Melting point: 280–282 °C
logP: 1.27Crippen estimate
Polar surface area: 65.1 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

42438-90-4

SMILES

O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1

InChIKey

FSNCEEGOMTYXKY-JTQLQIEISA-N

InChI

InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Lycoperodine-1
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (3S)-
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (S)-
(3S)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
(-)-(3S)-1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid
L-3-Carboxy-1,2,3,4-tetrahydro-β-carboline
L-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
(S)-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
(S)-(-)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
(S)-2,3,4,9-Tetrahydro-β-carboline-3-carboxylic acid
TNCA
(3S)-1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-3-carboxylic acid

Work with (3S)-1H,2H,3H,4H,9H-Pyrido(3,4-b)indole-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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.

1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid6052-68-2Stereo not defined

Similar compounds

1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-158 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-152 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-852 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-849 % similar Boc-D-1,2,3,4-tetrahydronorharman-3-carboxylic acid123910-26-947 % similar N-Alpha-(t-Butyloxycarbonyl)-1,2,3,4-tetrahydronorharman-L-3-carboxylic acid66863-43-247 % similar Fmoc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid204322-23-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4,4'-Bis(hydroxymethyl)-2,2'-bipyridine109073-77-0 4,4'-Dimethoxy-2,2'-bipyridyl17217-57-1 3,3′-Dihydroxy-4,4′-diaminobiphenyl2373-98-0 2-(1-Naphthyloxy)acetohydrazide24310-15-4 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid321309-43-7 2,2′-(1,3-Phenylene)bis(2-oxazoline)34052-90-9 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole5044-22-4

Elsewhere

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