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CAS 102638-45-9 tert-butyl 3-(aminomethyl)benzoate molecular structure lightbox
CAS RN: 102638-45-9

tert-butyl 3-(aminomethyl)benzoate

  • Product code: SSC-003920
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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: 5g
  • 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 102638-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

102638-45-9 / tert-butyl 3-(aminomethyl)benzoate

tert-Butyl 3-aminomethylbenzoate | RefChem:893250 | 692-279-6

Standard CAS: 102638-45-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102638-45-9
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
CC(C)(C)OC(=O)C1=CC=CC(=C1)CN
InChI
InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
InChIKey
HALKLPHYNWBHPB-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-aminomethylbenzoate RefChem:893250 692-279-6 tert-butyl 3-(aminomethyl)benzoate MFCD08275208

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.5
TPSA
52.32

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.49

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
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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