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CAS 114214-73-2 1-Boc-3-(aMinoMethyl)-3-hydroxypyrrolidine molecular structure lightbox
CAS RN: 114214-73-2

1-Boc-3-(aMinoMethyl)-3-hydroxypyrrolidine

  • Product code: SSC-014073
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114214-73-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

114214-73-2 / tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate

TERT-BUTYL 3-(AMINOMETHYL)-3-HYDROXY-1-PYRROLIDINECARBOXYLATE | RefChem:893022 | 819-798-4

Standard CAS: 114214-73-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114214-73-2
Multi CAS
Yes
Molecular Formula
C10H20N2O3
Molecular Weight
216.280000
Exact Mass
216.147393
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CN)O
InChI
InChI=1S/C10H20N2O3/c1-9(2,3)15-8(13)12-5-4-10(14,6-11)7-12/h14H,4-7,11H2,1-3H3
InChIKey
MCGDVVXFTUKWNU-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-(AMINOMETHYL)-3-HYDROXY-1-PYRROLIDINECARBOXYLATE RefChem:893022 819-798-4 tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate 1-BOC-3-(AMINOMETHYL)-3-HYDROXYPYRROLIDINE

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.43
TPSA
75.79

LogP / Solubility

WLOGP
0.32
MLOGP
0.28
XLogP3
-0.5
Consensus LogP
0.03
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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