CAS 123855-51-6 Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate (HCID 2764081)

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Basic information

CAS: 123855-51-6
Standard SMILES: CC(C)(C)OC(=O)N1CCC(CO)CC1
InChIKey: CTEDVGRUGMPBHE-UHFFFAOYSA-N
Molecular formula: C11H21NO3
Average molar mass: 215.29 g/mol
Monoisotopic mass: 215.15214353

Names & identifiers

Preferred name: Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
English name: N-Boc-4-piperidinemethanol
Molecular formula: C11H21NO3
Molecular weight: 215.29

Names & synonyms

tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylateRefChem:893869639-271-0N-Boc-4-piperidinemethanol123855-51-61-Boc-4-piperidinemethanolMFCD020944881-N-Boc-4-hydroxymethyl-piperidineN-Boc-4-piperidinmethanolN-tert-Butyloxycarbonyl-4-piperidinemethanol1-PIPERIDINECARBOXYLIC ACID, 4-(HYDROXYMETHYL)-, 1,1-DIMETHYLETHYL ESTERtert-Butyl 4-(hydroxymethyl)-1-piperidinecarboxylate

Show more names

N-BOC-piperidine-4-methanolBOC-PIC(4)-OLBUTTPARK 75\50-52N-Boc-4-piperidineMeBoc-4-Piperidine methanolN-BOC-piperidin-4-MethanolBOC-ISONICOT(HEXAHYDRO)-OL

1-(tert-Butoxycarbonyl)-4-piperidinemethanolN-(tert-Butoxycarbonyl)-4-piperidinemethanol1-(tert-Butoxycarbonyl)-4-(hydroxymethyl)piperidine4-hydroxymethyl-piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-(hydroxymethyl)piperidinecarboxylaten-boc-4-hydroxymethylpiperidine1-boc-4-hydroxymethyl-piperidinel-boc-piperidine-4-methanol

Database identifiers

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 78 · 78-82 °C (lit.)
Boiling point: 308 · 308.0±15.0 °C(Predicted)
Density: 1.059 · 1.059±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 14.94 · 14.94±0.10(Predicted)
form: Powder
color: White to brown
InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h9,13H,4-8H2,1-3H3
InChIKey: CTEDVGRUGMPBHE-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(CO)CC1
CAS DataBase Reference: 123855 · 123855-51-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (80%)；Eye Irrit. 2A (80%)；STOT SE 3 (80%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29339900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class

Chemistry & industry

Applications · 2 items

UsesN-Boc-4-piperidinemethanol is an important piperidine derivative, which can be used in organic synthesis and pharmaceutical intermediates, It may be used to synthesize:methyl 5-methoxy-4-(1-methylpiperidin-4-ylmethoxy)-2-nitrobenzoateN-Boc-4-piperidinecarboxaldehyde[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl methanesulfonateInvolved in the synthesis of bradycardic agents.

General DescriptionN-Boc-4-piperidinemethanol contains a tert-butyloxycarbonyl (t-BOC)-protecting group. It can be synthesized from 4-piperidinemethanol via reaction with di-tert-butyldicarbonate.