CAS 512822-50-3 N-Boc-3-methyl-4-piperidinecarboxylic acid (HCID 4248616)

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Basic information

CAS: 512822-50-3
Standard SMILES: CC1CN(C(=O)OC(C)(C)C)CCC1C(=O)O
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
Molecular formula: C12H21NO4
Average molar mass: 243.3 g/mol

Names & identifiers

Preferred name: N-Boc-3-methyl-4-piperidinecarboxylic acid
IUPAC: 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
English name: N-Boc-3-methyl-4-piperidinecarboxylic acid
Molecular formula: C12H21NO4
Molecular weight: 243.3

Names & synonyms

512822-50-3N-Boc-3-methyl-4-piperidinecarboxylic acidRefChem:829317805-004-31-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1-N-Boc-3-methyl-piperidine-4-carboxylic acidMFCD034261473-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic Acid1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid1-Boc-3-methylpiperidine-4-carboxylic AcidCIS-1-N-BOC-3-METHYL-ISONIPECOTICACIDtrans-1-N-Boc-3-methyl-piperidine-4-carboxylic acid

Show more names

CAS:512822-50-31-[(tert-Butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid - [B94703]

trans-1-(tert-butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1,4-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) esterSCHEMBL408313(3R,4R)-rel-1-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acidZFQQTPBWJCJGSV-UHFFFAOYSA-N1-tert-butoxycarbonyl-3-methyl-piperidine-4-carboxylic acidMVA822503-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-piperidinecarbo xylic acid

Database identifiers

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 308

Physicochemical properties

Boiling point: 359.5 · 359.5±35.0 °C(Predicted)
Density: 1.121 · 1.121±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.57 · 4.57±0.40(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(O)=O)C(C)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

UsesN-Boc-3-methyl-4-piperidinecarboxylic Acid is a boc protected 3-methyl-4-piperidinecarboxylic Acid which is used in the preparation of indazole and pyrrolopyridine derivatives. These derivatives are useful in the treatment of Alzheimer-type dementia as 5-HT4 receptor agonists.