CAS 85275-45-2 1-Boc-3-hydroxypiperidine (HCID 545699)

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Basic information

CAS: 85275-45-2
Standard SMILES: CC(C)(C)OC(=O)N1CCCC(O)C1
InChIKey: UIJXHKXIOCDSEB-UHFFFAOYSA-N
Molecular formula: C10H19NO3
Average molar mass: 201.26 g/mol
Monoisotopic mass: 201.13649347

Names & identifiers

Preferred name: 1-Boc-3-hydroxypiperidine
IUPAC: tert-butyl 3-hydroxypiperidine-1-carboxylate
English name: 1-Boc-3-hydroxypiperidine
Molecular formula: C10H19NO3
Molecular weight: 201.26

Names & synonyms

1-Boc-3-hydroxypiperidine85275-45-2DTXSID40337963RefChem:430083DTXCID00289050628-428-9tert-butyl 3-hydroxypiperidine-1-carboxylate1-Boc-3-piperidinol1-n-boc-3-hydroxy-piperidineMFCD020939381-tert-Butoxycarbonyl-3-hydroxy piperidinen-boc-3-hydroxypiperidine

Show more names

N-BOC-3-PIPERIDINOLRARECHEM EM WB 0260Ibrutinib Impurity 57Ibrutinib Impurity 126BOC-3-HYDROXYPIPERIDINEN-BOC-3-HYDOXYPIPERIDINEN-Boc-3-hydroxypiperidin

N-(tert-Butoxycarbonyl)-3-piperidinol(r)-n-boc-3-hydroxypiperidineboc-(r,s)-3-hydroxypiperidine1-(tert-Butoxycarbonyl)-3-hydroxypiperidine1-Piperidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl esterN-Boc-3-Hydroxy piperidine3-hydroxypiperidine-1-carboxylic acid tert-butyl ester3-hydroxy-piperidine-1-carboxylic acid tert-butyl ester

Database identifiers

CAS: 85275-45-2
PubChem CID: 545699
DTXSID: DTXSID40337963
UNII: VZK3X8HTC8
EC Number: 628-428-9
Nikkaji: J527.164I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 65 · 65-67°C
Boiling point: 292.3 · 292.3±33.0 °C(Predicted)
Density: 1.107 · 1.107±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 14.74 · 14.74±0.20(Predicted)
color: White to Almost white
BRN: 4180859 · 4180859
InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3
InChIKey: UIJXHKXIOCDSEB-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(O)C1
CAS DataBase Reference: 85275 · 85275-45-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338