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CAS 108467-99-8 TERT-BUTYL N-[3-(AMINOMETHYL)BENZYL]CARBAMATE molecular structure lightbox
CAS RN: 108467-99-8

TERT-BUTYL N-[3-(AMINOMETHYL)BENZYL]CARBAMATE

  • Product code: SSC-009773
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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, 5g
  • Available purity: ≥97%
  • 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 108467-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

108467-99-8 / tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate

Tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate | Tert-Butyl N-{[3-(Aminomethyl)Phenyl]Methyl}Carbamate | tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate

Standard CAS: 108467-99-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108467-99-8
Multi CAS
Yes
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC(=C1)CN
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey
GQAUPTTUSSLXPS-UHFFFAOYSA-N
Synonyms
Tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate Tert-Butyl N-{[3-(Aminomethyl)Phenyl]Methyl}Carbamate tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate TERT-BUTYL N-([3-(AMINOMETHYL)PHENYL]METHYL)CARBAMATE RefChem:894958

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.41
TPSA
64.35

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
1.3
Consensus LogP
1.79
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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