Basic information
- CAS
147081-44-5- Standard SMILES
CC(C)(C)OC(=O)N1CC[C@H](N)C1- InChIKey
CMIBWIAICVBURI-ZETCQYMHSA-N- Molecular formula
- C9H18N2O2
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.13682782
Names & identifiers
- Preferred name
- tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
- IUPAC
- tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
- English name
- (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine
- Molecular formula
- C9H18N2O2
- Molecular weight
- 186.25
Names & synonyms
147081-44-5tert-butyl (3S)-3-aminopyrrolidine-1-carboxylateDTXSID00357546RefChem:383031DTXCID90308603627-302-0(s)-1-boc-3-aminopyrrolidine(S)-3-Amino-1-N-BOC-pyrrolidine(S)-(-)-1-Boc-3-aminopyrrolidineMFCD03419271(S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine(3S)-3-amino-1-(tert-butoxycarbonyl)-pyrrolidine
Show more names
(S)-(-)-BOC-3-AMINOPYRROLIDINE(3S)-3-aminopyrroL(S)-3-Amino-n-boc-pyrr(S)-3-Amino-1-Boc-pyrroli...
(s)-tert-butyl 3-aminopyrrolidine-1-carboxylate(s)-(-)-n-boc-3-aminopyrrolidine(3S)-(-)-3-Amino-1-Boc-pyrrolidine(s)-3-amino-pyrrolidine-1-carboxylic acid tert-butyl estertert-butyl (3S)-3-aminopyrrolidinecarboxylatetert-butyl (S)-3-aminopyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-AMINO-, 1,1-DIMETHYLETHYL ESTER, (3S)-(S)-1-(tert-Butoxycarbonyl)-3-aminopyrrolidine
Database identifiers
- CAS
147081-44-5- PubChem CID
- 854071
- DTXSID
DTXSID00357546- EC Number
- 627-302-0
- Nikkaji
- J2.421.279C
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- alpha
- -2 · -2 º (c=1, chloroform)
- Boiling point
- 216 · 216-217 °C(lit.)
- Density
- 1.067 g/mL · 1.067 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4720(lit.)
- Flash point
- 196 °F · 196 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- form
- Liquid
- pka
- 9.55 · 9.55±0.20(Predicted)
- color
- Clear colorless to yellow
- optical activity
- 20 · [α]20/D 2°, c = 1 in chloroform
- Sensitive
- Air Sensitive
- BRN
- 8312125 · 8312125
- InChI
- InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3/t7-/m0/s1
- InChIKey
- CMIBWIAICVBURI-ZETCQYMHSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CC[C@H](N)C1
- CAS DataBase Reference
- 147081 · 147081-44-5(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318
- Precautionary statements
- 280 · P280-P301+P310+P330-P305+P351+P338+P310
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,C,Xi
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 2 · 2
- HazardClass
- 8 · 8
- 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. 1
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (86%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (86%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29339900
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,C,Xi
- safety_code
- 26
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H318
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P280-P301+P310+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses(S)-(-)-1-Boc-3-aminopyrrolidine may be used to prepare:Descarboxamide analog of 4-N-(Nω-nitro-L-argininyl)-trans-4-amino-L-proline amide.Histamine 3 (H3) receptor antagonists containing pyrrolidin-3-yl-N-methylbenzamide moiety.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
107 records
Compound notes
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