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CAS 1208170-37-9 3-(3-Boc-aMinopropyl)aniline molecular structure lightbox
CAS RN: 1208170-37-9

3-(3-Boc-aMinopropyl)aniline

  • Product code: SSC-022173
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1208170-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Hong Kong Inquiry
5g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry

1208170-37-9 / tert-butyl N-[3-(3-aminophenyl)propyl]carbamate

3-[3-(Boc-amino)propyl]aniline | 3-(3-Boc-aMinopropyl)aniline | MFCD07644591

Standard CAS: 1208170-37-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1208170-37-9
Multi CAS
No
Molecular Formula
C14H22N2O2
Molecular Weight
250.340000
Exact Mass
250.168128
SMILES
CC(C)(C)OC(=O)NCCCC1=CC(=CC=C1)N
InChI
InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9,15H2,1-3H3,(H,16,17)
InChIKey
HMQFNKDFTUKLPA-UHFFFAOYSA-N
Synonyms
3-[3-(Boc-amino)propyl]aniline 3-(3-Boc-aMinopropyl)aniline MFCD07644591 TERT-BUTYL N-[3-(3-AMINOPHENYL)PROPYL]CARBAMATE SCHEMBL3131556

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.41
TPSA
64.35

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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