Basic information
- CAS
1041026-70-3- Standard SMILES
CC(C)(C)OC(=O)N1CC2(CNC2)C1- InChIKey
KVOUHLVOTMOJBS-UHFFFAOYSA-N- Molecular formula
- C10H18N2O2
- Average molar mass
- 198.26 g/mol
- Monoisotopic mass
- 198.13682782
Names & identifiers
- Preferred name
- 2-Boc-2,6-diazaspiro(3.3)heptane
- IUPAC
- tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
- English name
- tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
- Molecular formula
- C10H18N2O2
- Molecular weight
- 198.26
Names & synonyms
2-BOC-2,6-DIAZASPIRO[3.3]HEPTANE2-Boc-2,6-diazaspiro(3.3)heptane1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate1,1-Dimethylethyl 2,6-diazaspiro(3.3)heptane-2-carboxylateRefChem:465738888-556-8tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate1041026-70-3MFCD11226963tert-Butyl 2,6-diazaspiro[3,3]heptane-2-carboxylateSCHEMBL421751N-boc-2,6-diazaspiro[3.3]heptane
Show more names
Iopromide Impurity 372-Boc-2,6-diazaspiro[3.3]...2-N-Boc-2,6-diazaspiro[3.3]heptaneert-Butyl2,6-diazaspiro[3.3]heptane-2-carboxylatetert-Butyl-2,6-diazaspiro[3.3]heptan-2-carboxylat2-(tert-Butoxycarbonyl)-2,6-diazaspiro[3.3]heptane13C5,15N2]-heptane-2-carboxylate p-toluenesulfonate
tert-butyl2,6-diazaspiro[3.3]heptane-2-carboxylateAKOS005266576SY012277EN300-200385tert-butyl 2,6-diazaspiro[3,3]heptane-6-carboxylatetert-butyl 2,6-diazaspiro-[3.3]heptane-2-carboxylateBCP31327FT-0652242
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 282.6 · 282.6±40.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 10.02 · 10.02±0.20(Predicted)
- color
- White to Light yellow
- InChI
- InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10/h11H,4-7H2,1-3H3
- InChIKey
- KVOUHLVOTMOJBS-UHFFFAOYSA-N
- SMILES
- C1C2(CNC2)CN1C(OC(C)(C)C)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 6-28-36/37/39-44
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
用途2，6-二氮杂螺[3.3]庚烷-2-甲酸叔丁酯是含氮螺环化合物的一种，近年来已成为药物化学中药物发现时使用最频繁的分子砌块之一，受到制药公司和学术界的广泛关注。
Preparation methods
PreparationAn empty flask was packed with 200 mg of 6-(1-phenyl-ethyl)-2,6-diazaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester, ammonium formate (4.22 g, 67 mmol), 10% palladium/carbon (40 mg), and methanol (10 mL). The flask was filled with argon gas. The resulting mixture was stirred at 65°C for 3 hours. The mixture was filtered. The resulting mixture was concentrated under vacuum to give the title compound, TERT-BUTYL 2,6-DIAZASPIRO[3.3]HEPTANE-2-CARBOXYLATE.
Upstream & downstream products
Downstream products
Suppliers100 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
14 records
Compound notes
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