CAS 101469-92-5 tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate (HCID 854055)

Names & identifiers

Preferred name: tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
IUPAC: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
English name: N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol
Molecular formula: C9H17NO3
Molecular weight: 187.24

Names & synonyms

101469-92-5tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, 1,1-DIMETHYLETHYL ESTER, (3S)-DTXSID00357541RefChem:891864DTXCID00308598600-216-0(S)-1-N-Boc-3-hydroxypyrrolidine(S)-1-Boc-3-hydroxypyrrolidine(S)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate(S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine(S)-N-Boc-3-hydroxypyrrolidine

Show more names

(S)-1-N-Boc-3-pyrrolidinol(S)-1-Boc-3Evocalcet impurity 35(S)-1-BOC-3-PyrolidinolCilnidipine Impurity 62

(S)-1-Boc-3-pyrrolidinolMFCD01317839(S)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol(S)-N-Boc-3-pyrrolidinol(S)-(+)-1-Boc-3-hydroxypyrrolidine(S)-(+)-N-Boc-3-pyrrolidinol(S)-1-N-Boc-3-hydroxy-pyrrolidinetert-butyl (S)-3-hydroxypyrrolidine-1-carboxylate

Database identifiers

CAS: 101469-92-5
PubChem CID: 854055
DTXSID: DTXSID00357541
EC Number: 600-216-0
Nikkaji: J1.006.140G

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 60 · 60-64 °C (lit.)
alpha: 26 · 26 º (c=1%, MeOH)
Boiling point: 273.3 · 273.3±33.0 °C(Predicted)
Density: 1.142 · 1.142±0.06 g/cm3(Predicted)
refractive index: 27 ° · 27 ° (C=1, MeOH)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 14.74 · 14.74±0.20(Predicted)
form: Crystalline Powder
color: White to pale yellow
optical activity: 20 · [α]20/D +26°, c = 1% in methanol
BRN: 6271108 · 6271108
InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H](O)C1
CAS DataBase Reference: 101469 · 101469-92-5(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T,Xi
Risk Statements: 25 · 25-37/38-41-R41-R37/38-R25
Safety Statements: 26 · 26-39-45-S45-S39-S26
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 29339900 · 29339900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (83.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (83.7%)

Safety data

F: 10
PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 25-37/38-41-R41-R37/38-R25
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T,Xi
safety_code: 26-39-45-S45-S39-S26
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications · 1 item

Uses(S)-(+)-N-Boc-3-pyrrolidinol can be used as a reactant to synthesize: tert-Butyl 3-(2-bromophenoxy)pyrrolidine-1-carboxylate, which is employed as a key intermediate in the preparation of IkB-kinase IKK2 inhibitor. Dimethoxy-pyrrolidylquinazoline , and peptidomimetic quinoline derivatives.